4-[(2-hydroxy-2-methylpropyl)-[(3-methylphenyl)methyl]amino]piperidine-1-carbonyl chloride;1-[4-[(2-hydroxy-2-methylpropyl)-[(3-methylphenyl)methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxamide;1H-pyrazole-5-carboxamide

C44H63ClN10O6 — CID 161463439

IUPAC4-[(2-hydroxy-2-methylpropyl)-[(3-methylphenyl)methyl]amino]piperidine-1-carbonyl chloride;1-[4-[(2-hydroxy-2-methylpropyl)-[(3-methylphenyl)methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxamide;1H-pyrazole-5-carboxamide
SMILESCc1cccc(CN(CC(C)(C)O)C2CCN(C(=O)Cl)CC2)c1.Cc1cccc(CN(CC(C)(C)O)C2CCN(C(=O)n3ccc(C(N)=O)n3)CC2)c1.NC(=O)c1ccn[nH]1
InChIInChI=1S/C22H31N5O3.C18H27ClN2O2.C4H5N3O/c1-16-5-4-6-17(13-16)14-26(15-22(2,3)30)18-7-10-25(11-8-18)21(29)27-12-9-19(24-27)20(23)28;1-14-5-4-6-15(11-14)12-21(13-18(2,3)23)16-7-9-20(10-8-16)17(19)22;5-4(8)3-1-2-6-7-3/h4-6,9,12-13,18,30H,7-8,10-11,14-15H2,1-3H3,(H2,23,28);4-6,11,16,23H,7-10,12-13H2,1-3H3;1-2H,(H2,5,8)(H,6,7)
InChIKeyWCCPRMDFJHXQAL-UHFFFAOYSA-N
MW863.51 g/mol
LogP4.90
Rot. Bonds12

About 4-[(2-hydroxy-2-methylpropyl)-[(3-methylphenyl)methyl]amino]piperidine-1-carbonyl chloride;1-[4-[(2-hydroxy-2-methylpropyl)-[(3-methylphenyl)methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxamide;1H-pyrazole-5-carboxamide

4-[(2-hydroxy-2-methylpropyl)-[(3-methylphenyl)methyl]amino]piperidine-1-carbonyl chloride;1-[4-[(2-hydroxy-2-methylpropyl)-[(3-methylphenyl)methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxamide;1H-pyrazole-5-carboxamide (PubChem CID 161463439) has the molecular formula C44H63ClN10O6 and a molecular weight of 863.51 g/mol. Its IUPAC name is 4-[(2-hydroxy-2-methylpropyl)-[(3-methylphenyl)methyl]amino]piperidine-1-carbonyl chloride;1-[4-[(2-hydroxy-2-methylpropyl)-[(3-methylphenyl)methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxamide;1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-[(2-hydroxy-2-methylpropyl)-[(3-methylphenyl)methyl]amino]piperidine-1-carbonyl chloride;1-[4-[(2-hydroxy-2-methylpropyl)-[(3-methylphenyl)methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxamide;1H-pyrazole-5-carboxamide
PubChem CID161463439
Molecular FormulaC44H63ClN10O6
Molecular Weight863.51 g/mol
Exact Mass862.46
IUPAC Name4-[(2-hydroxy-2-methylpropyl)-[(3-methylphenyl)methyl]amino]piperidine-1-carbonyl chloride;1-[4-[(2-hydroxy-2-methylpropyl)-[(3-methylphenyl)methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxamide;1H-pyrazole-5-carboxamide
SMILESCc1cccc(CN(CC(C)(C)O)C2CCN(C(=O)Cl)CC2)c1.Cc1cccc(CN(CC(C)(C)O)C2CCN(C(=O)n3ccc(C(N)=O)n3)CC2)c1.NC(=O)c1ccn[nH]1
InChIInChI=1S/C22H31N5O3.C18H27ClN2O2.C4H5N3O/c1-16-5-4-6-17(13-16)14-26(15-22(2,3)30)18-7-10-25(11-8-18)21(29)27-12-9-19(24-27)20(23)28;1-14-5-4-6-15(11-14)12-21(13-18(2,3)23)16-7-9-20(10-8-16)17(19)22;5-4(8)3-1-2-6-7-3/h4-6,9,12-13,18,30H,7-8,10-11,14-15H2,1-3H3,(H2,23,28);4-6,11,16,23H,7-10,12-13H2,1-3H3;1-2H,(H2,5,8)(H,6,7)
InChIKeyWCCPRMDFJHXQAL-UHFFFAOYSA-N
XLogP4.90
TPSA220.24 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.51
LogP ≤ 54.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 4-[(2-hydroxy-2-methylpropyl)-[(3-methylphenyl)methyl]amino]piperidine-1-carbonyl chloride;1-[4-[(2-hydroxy-2-methylpropyl)-[(3-methylphenyl)methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxamide;1H-pyrazole-5-carboxamide with MolForge

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Related Compounds

4-[(2-hydroxy-2-methylpropyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carbonyl chloride;1-[4-[(2-hydroxy-2-methylpropyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxamide;1H-pyrazole-5-carboxamide
CID 158172237
tert-butyl 4-[(2-hydroxy-2-methylpropyl)-[(3-methylphenyl)methyl]amino]piperidine-1-carboxylate
CID 158742591
2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl chloride;1-[2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-3-carboxamide;1H-pyrazole-5-carboxamide
CID 158399681
tert-butyl 4-[(2-hydroxy-2-methylpropyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylate
CID 135385121
1-[(3aS,6aR)-5-[methyl-[(3-phenylphenyl)methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid
CID 138563038
1-[4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxamide
CID 146636810
1-[4-[[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid
CID 159284869
2-amino-2-cyclopropyl-N-ethyl-N-[(3-methylphenyl)methyl]propanamide
CID 54870952
tert-butyl 1-[4-[[2-(4-methoxypiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylate;tert-butyl 1H-pyrazole-5-carboxylate;1-[[2-(4-methoxypiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine
CID 158939769
1-[cyclopropyl-[(3-methylphenyl)methyl]amino]butan-2-ol
CID 24714412
1H-pyrazole-5-carboxamide;hydrate
CID 172743817
1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-(3-methylphenyl)ethanone
CID 66291636

Frequently Asked Questions

What is the IUPAC name of 4-[(2-hydroxy-2-methylpropyl)-[(3-methylphenyl)methyl]amino]piperidine-1-carbonyl chloride;1-[4-[(2-hydroxy-2-methylpropyl)-[(3-methylphenyl)methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxamide;1H-pyrazole-5-carboxamide?
The IUPAC name of 4-[(2-hydroxy-2-methylpropyl)-[(3-methylphenyl)methyl]amino]piperidine-1-carbonyl chloride;1-[4-[(2-hydroxy-2-methylpropyl)-[(3-methylphenyl)methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxamide;1H-pyrazole-5-carboxamide (CID 161463439) is 4-[(2-hydroxy-2-methylpropyl)-[(3-methylphenyl)methyl]amino]piperidine-1-carbonyl chloride;1-[4-[(2-hydroxy-2-methylpropyl)-[(3-methylphenyl)methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxamide;1H-pyrazole-5-carboxamide.
What is the SMILES notation for 4-[(2-hydroxy-2-methylpropyl)-[(3-methylphenyl)methyl]amino]piperidine-1-carbonyl chloride;1-[4-[(2-hydroxy-2-methylpropyl)-[(3-methylphenyl)methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxamide;1H-pyrazole-5-carboxamide?
The canonical SMILES for 4-[(2-hydroxy-2-methylpropyl)-[(3-methylphenyl)methyl]amino]piperidine-1-carbonyl chloride;1-[4-[(2-hydroxy-2-methylpropyl)-[(3-methylphenyl)methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxamide;1H-pyrazole-5-carboxamide is Cc1cccc(CN(CC(C)(C)O)C2CCN(C(=O)Cl)CC2)c1.Cc1cccc(CN(CC(C)(C)O)C2CCN(C(=O)n3ccc(C(N)=O)n3)CC2)c1.NC(=O)c1ccn[nH]1.
What is the InChIKey of 4-[(2-hydroxy-2-methylpropyl)-[(3-methylphenyl)methyl]amino]piperidine-1-carbonyl chloride;1-[4-[(2-hydroxy-2-methylpropyl)-[(3-methylphenyl)methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxamide;1H-pyrazole-5-carboxamide?
The InChIKey is WCCPRMDFJHXQAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O3.C18H27ClN2O2.C4H5N3O/c1-16-5-4-6-17(13-16)14-26(15-22(2,3)30)18-7-10-25(11-8-18)21(29)27-12-9-19(24-27)20(23)28;1-14-5-4-6-15(11-14)12-21(13-18(2,3)23)16-7-9-20(10-8-16)17(19)22;5-4(8)3-1-2-6-7-3/h4-6,9,12-13,18,30H,7-8,10-11,14-15H2,1-3H3,(H2,23,28);4-6,11,16,23H,7-10,12-13H2,1-3H3;1-2H,(H2,5,8)(H,6,7).
What are the key properties of 4-[(2-hydroxy-2-methylpropyl)-[(3-methylphenyl)methyl]amino]piperidine-1-carbonyl chloride;1-[4-[(2-hydroxy-2-methylpropyl)-[(3-methylphenyl)methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxamide;1H-pyrazole-5-carboxamide?
4-[(2-hydroxy-2-methylpropyl)-[(3-methylphenyl)methyl]amino]piperidine-1-carbonyl chloride;1-[4-[(2-hydroxy-2-methylpropyl)-[(3-methylphenyl)methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxamide;1H-pyrazole-5-carboxamide has a molecular weight of 863.51 g/mol, XLogP of 4.90, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-hydroxy-2-methylpropyl)-[(3-methylphenyl)methyl]amino]piperidine-1-carbonyl chloride;1-[4-[(2-hydroxy-2-methylpropyl)-[(3-methylphenyl)methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxamide;1H-pyrazole-5-carboxamide is sourced from PubChem (CID 161463439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).