4-[(2,6-dichlorobenzoyl)amino]-N-[[1-[3-(prop-2-enoylamino)benzoyl]piperidin-3-yl]methyl]-1H-pyrazole-5-carboxamide

C27H26Cl2N6O4 — CID 153382586

IUPAC4-[(2,6-dichlorobenzoyl)amino]-N-[[1-[3-(prop-2-enoylamino)benzoyl]piperidin-3-yl]methyl]-1H-pyrazole-5-carboxamide
SMILESC=CC(=O)Nc1cccc(C(=O)N2CCCC(CNC(=O)c3[nH]ncc3NC(=O)c3c(Cl)cccc3Cl)C2)c1
InChIInChI=1S/C27H26Cl2N6O4/c1-2-22(36)32-18-8-3-7-17(12-18)27(39)35-11-5-6-16(15-35)13-30-26(38)24-21(14-31-34-24)33-25(37)23-19(28)9-4-10-20(23)29/h2-4,7-10,12,14,16H,1,5-6,11,13,15H2,(H,30,38)(H,31,34)(H,32,36)(H,33,37)
InChIKeyWERHNCDBCAHXMG-UHFFFAOYSA-N
MW569.45 g/mol
LogP4.38
Rot. Bonds8

About 4-[(2,6-dichlorobenzoyl)amino]-N-[[1-[3-(prop-2-enoylamino)benzoyl]piperidin-3-yl]methyl]-1H-pyrazole-5-carboxamide

4-[(2,6-dichlorobenzoyl)amino]-N-[[1-[3-(prop-2-enoylamino)benzoyl]piperidin-3-yl]methyl]-1H-pyrazole-5-carboxamide (PubChem CID 153382586) has the molecular formula C27H26Cl2N6O4 and a molecular weight of 569.45 g/mol. Its IUPAC name is 4-[(2,6-dichlorobenzoyl)amino]-N-[[1-[3-(prop-2-enoylamino)benzoyl]piperidin-3-yl]methyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-[(2,6-dichlorobenzoyl)amino]-N-[[1-[3-(prop-2-enoylamino)benzoyl]piperidin-3-yl]methyl]-1H-pyrazole-5-carboxamide
PubChem CID153382586
Molecular FormulaC27H26Cl2N6O4
Molecular Weight569.45 g/mol
Exact Mass568.14
IUPAC Name4-[(2,6-dichlorobenzoyl)amino]-N-[[1-[3-(prop-2-enoylamino)benzoyl]piperidin-3-yl]methyl]-1H-pyrazole-5-carboxamide
SMILESC=CC(=O)Nc1cccc(C(=O)N2CCCC(CNC(=O)c3[nH]ncc3NC(=O)c3c(Cl)cccc3Cl)C2)c1
InChIInChI=1S/C27H26Cl2N6O4/c1-2-22(36)32-18-8-3-7-17(12-18)27(39)35-11-5-6-16(15-35)13-30-26(38)24-21(14-31-34-24)33-25(37)23-19(28)9-4-10-20(23)29/h2-4,7-10,12,14,16H,1,5-6,11,13,15H2,(H,30,38)(H,31,34)(H,32,36)(H,33,37)
InChIKeyWERHNCDBCAHXMG-UHFFFAOYSA-N
XLogP4.38
TPSA136.29 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.45
LogP ≤ 54.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(2,6-dichlorobenzoyl)amino]-N-[(3S)-1-[[3-(prop-2-enoylamino)phenyl]methyl]pyrrolidin-3-yl]-1H-pyrazole-5-carboxamide
CID 150513347
4-[(2-chloro-6-methylbenzoyl)amino]-N-[(3R)-1-[[3-(prop-2-enoylamino)phenyl]methyl]pyrrolidin-3-yl]-1H-pyrazole-5-carboxamide
CID 159780918
4-[(2,6-dichlorobenzoyl)amino]-N-[1-[[3-(prop-2-enoylamino)phenyl]methyl]piperidin-4-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 155510494
4-[(2,6-difluorobenzoyl)amino]-N-[(1-methylpiperidin-3-yl)methyl]-1H-pyrazole-5-carboxamide
CID 24889469
4-[(2,6-dichlorobenzoyl)amino]-N-[3-[[4-(prop-2-enoylamino)benzoyl]amino]phenyl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 155552243
4-[(2,6-dichlorobenzoyl)amino]-N-[1-[3-(prop-2-enoylamino)phenyl]sulfonylpiperidin-3-ylidene]-1H-pyrazole-5-carboxamide
CID 166753937
N-(cyclohexylmethyl)-4-[(2,6-dimethoxybenzoyl)amino]-1H-pyrazole-5-carboxamide
CID 118714288
N-[[1-[(3-chloro-2-methylphenyl)carbamoyl]piperidin-3-yl]methyl]pyridine-3-carboxamide
CID 45231575
(3S)-1-[3-[(2-chlorobenzoyl)amino]benzoyl]-N-prop-2-enylpiperidine-3-carboxamide
CID 92729383
3,3,3-trifluoro-N-[(3S)-1-[3-(prop-2-enoylamino)benzoyl]piperidin-3-yl]propanamide
CID 166410618
ethyl 4-[[4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]piperidine-1-carboxylate
CID 11719428
4-[(2,6-dichlorobenzoyl)amino]-N-[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 155559719

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-dichlorobenzoyl)amino]-N-[[1-[3-(prop-2-enoylamino)benzoyl]piperidin-3-yl]methyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 4-[(2,6-dichlorobenzoyl)amino]-N-[[1-[3-(prop-2-enoylamino)benzoyl]piperidin-3-yl]methyl]-1H-pyrazole-5-carboxamide (CID 153382586) is 4-[(2,6-dichlorobenzoyl)amino]-N-[[1-[3-(prop-2-enoylamino)benzoyl]piperidin-3-yl]methyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 4-[(2,6-dichlorobenzoyl)amino]-N-[[1-[3-(prop-2-enoylamino)benzoyl]piperidin-3-yl]methyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 4-[(2,6-dichlorobenzoyl)amino]-N-[[1-[3-(prop-2-enoylamino)benzoyl]piperidin-3-yl]methyl]-1H-pyrazole-5-carboxamide is C=CC(=O)Nc1cccc(C(=O)N2CCCC(CNC(=O)c3[nH]ncc3NC(=O)c3c(Cl)cccc3Cl)C2)c1.
What is the InChIKey of 4-[(2,6-dichlorobenzoyl)amino]-N-[[1-[3-(prop-2-enoylamino)benzoyl]piperidin-3-yl]methyl]-1H-pyrazole-5-carboxamide?
The InChIKey is WERHNCDBCAHXMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl2N6O4/c1-2-22(36)32-18-8-3-7-17(12-18)27(39)35-11-5-6-16(15-35)13-30-26(38)24-21(14-31-34-24)33-25(37)23-19(28)9-4-10-20(23)29/h2-4,7-10,12,14,16H,1,5-6,11,13,15H2,(H,30,38)(H,31,34)(H,32,36)(H,33,37).
What are the key properties of 4-[(2,6-dichlorobenzoyl)amino]-N-[[1-[3-(prop-2-enoylamino)benzoyl]piperidin-3-yl]methyl]-1H-pyrazole-5-carboxamide?
4-[(2,6-dichlorobenzoyl)amino]-N-[[1-[3-(prop-2-enoylamino)benzoyl]piperidin-3-yl]methyl]-1H-pyrazole-5-carboxamide has a molecular weight of 569.45 g/mol, XLogP of 4.38, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-dichlorobenzoyl)amino]-N-[[1-[3-(prop-2-enoylamino)benzoyl]piperidin-3-yl]methyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 153382586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).