3-[[3-[(4-hydroxypiperidine-1-carbonyl)amino]-1-methylpyrazol-5-yl]methoxymethylamino]benzoic acid

C19H25N5O5 — CID 145187825

IUPAC3-[[3-[(4-hydroxypiperidine-1-carbonyl)amino]-1-methylpyrazol-5-yl]methoxymethylamino]benzoic acid
SMILESCn1nc(NC(=O)N2CCC(O)CC2)cc1COCNc1cccc(C(=O)O)c1
InChIInChI=1S/C19H25N5O5/c1-23-15(11-29-12-20-14-4-2-3-13(9-14)18(26)27)10-17(22-23)21-19(28)24-7-5-16(25)6-8-24/h2-4,9-10,16,20,25H,5-8,11-12H2,1H3,(H,26,27)(H,21,22,28)
InChIKeyDNMHMONDBRGTAA-UHFFFAOYSA-N
MW403.44 g/mol
LogP1.69
Rot. Bonds7

About 3-[[3-[(4-hydroxypiperidine-1-carbonyl)amino]-1-methylpyrazol-5-yl]methoxymethylamino]benzoic acid

3-[[3-[(4-hydroxypiperidine-1-carbonyl)amino]-1-methylpyrazol-5-yl]methoxymethylamino]benzoic acid (PubChem CID 145187825) has the molecular formula C19H25N5O5 and a molecular weight of 403.44 g/mol. Its IUPAC name is 3-[[3-[(4-hydroxypiperidine-1-carbonyl)amino]-1-methylpyrazol-5-yl]methoxymethylamino]benzoic acid.

Molecular Properties

Compound Name3-[[3-[(4-hydroxypiperidine-1-carbonyl)amino]-1-methylpyrazol-5-yl]methoxymethylamino]benzoic acid
PubChem CID145187825
Molecular FormulaC19H25N5O5
Molecular Weight403.44 g/mol
Exact Mass403.19
IUPAC Name3-[[3-[(4-hydroxypiperidine-1-carbonyl)amino]-1-methylpyrazol-5-yl]methoxymethylamino]benzoic acid
SMILESCn1nc(NC(=O)N2CCC(O)CC2)cc1COCNc1cccc(C(=O)O)c1
InChIInChI=1S/C19H25N5O5/c1-23-15(11-29-12-20-14-4-2-3-13(9-14)18(26)27)10-17(22-23)21-19(28)24-7-5-16(25)6-8-24/h2-4,9-10,16,20,25H,5-8,11-12H2,1H3,(H,26,27)(H,21,22,28)
InChIKeyDNMHMONDBRGTAA-UHFFFAOYSA-N
XLogP1.69
TPSA128.95 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 51.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[5-[(3-ethylphenyl)carbamoyl]-1-methylpyrazol-3-yl]-4-hydroxypiperidine-1-carboxamide
CID 122693308
3-[[4-(methoxymethyl)piperidine-1-carbonyl]amino]benzoic acid
CID 63980183
N-[3-(4-hydroxypiperidine-1-carbonyl)phenyl]-2,2-dimethylpropanamide
CID 110884052
N-[5-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrazol-3-yl]-4-hydroxypiperidine-1-carboxamide
CID 122693286
N-[5-[(4-chloro-3-fluorophenyl)carbamoyl]-1-methylpyrazol-3-yl]-4-hydroxypiperidine-1-carboxamide
CID 122693283
4-benzamido-N-(3-methylphenyl)piperidine-1-carboxamide
CID 43814049
4-hydroxy-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 4251973
3-[(3,5-dimethylpiperidine-1-carbonyl)amino]benzoic acid
CID 61192662
N-(3-acetylphenyl)-3-hydroxy-4-methylpiperidine-1-carboxamide
CID 103896288
4-[(3-methoxybenzoyl)amino]-N-phenylpiperidine-1-carboxamide
CID 43814029
ethyl 1-[(3-hydroxyphenyl)carbamoyl]piperidine-4-carboxylate
CID 108895693
2-anilino-N-[3-(4-methylpiperidine-1-carbonyl)phenyl]acetamide
CID 54810526

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(4-hydroxypiperidine-1-carbonyl)amino]-1-methylpyrazol-5-yl]methoxymethylamino]benzoic acid?
The IUPAC name of 3-[[3-[(4-hydroxypiperidine-1-carbonyl)amino]-1-methylpyrazol-5-yl]methoxymethylamino]benzoic acid (CID 145187825) is 3-[[3-[(4-hydroxypiperidine-1-carbonyl)amino]-1-methylpyrazol-5-yl]methoxymethylamino]benzoic acid.
What is the SMILES notation for 3-[[3-[(4-hydroxypiperidine-1-carbonyl)amino]-1-methylpyrazol-5-yl]methoxymethylamino]benzoic acid?
The canonical SMILES for 3-[[3-[(4-hydroxypiperidine-1-carbonyl)amino]-1-methylpyrazol-5-yl]methoxymethylamino]benzoic acid is Cn1nc(NC(=O)N2CCC(O)CC2)cc1COCNc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[3-[(4-hydroxypiperidine-1-carbonyl)amino]-1-methylpyrazol-5-yl]methoxymethylamino]benzoic acid?
The InChIKey is DNMHMONDBRGTAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O5/c1-23-15(11-29-12-20-14-4-2-3-13(9-14)18(26)27)10-17(22-23)21-19(28)24-7-5-16(25)6-8-24/h2-4,9-10,16,20,25H,5-8,11-12H2,1H3,(H,26,27)(H,21,22,28).
What are the key properties of 3-[[3-[(4-hydroxypiperidine-1-carbonyl)amino]-1-methylpyrazol-5-yl]methoxymethylamino]benzoic acid?
3-[[3-[(4-hydroxypiperidine-1-carbonyl)amino]-1-methylpyrazol-5-yl]methoxymethylamino]benzoic acid has a molecular weight of 403.44 g/mol, XLogP of 1.69, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(4-hydroxypiperidine-1-carbonyl)amino]-1-methylpyrazol-5-yl]methoxymethylamino]benzoic acid is sourced from PubChem (CID 145187825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).