4-chloro-N-[(E)-1-[4-(cyclobutanecarbonylamino)phenyl]ethylideneamino]-1,3-dimethylpyrazole-5-carboxamide

C19H22ClN5O2 — CID 5431096

IUPAC4-chloro-N-[(E)-1-[4-(cyclobutanecarbonylamino)phenyl]ethylideneamino]-1,3-dimethylpyrazole-5-carboxamide
SMILESC/C(=N\NC(=O)c1c(Cl)c(C)nn1C)c1ccc(NC(=O)C2CCC2)cc1
InChIInChI=1S/C19H22ClN5O2/c1-11(22-23-19(27)17-16(20)12(2)24-25(17)3)13-7-9-15(10-8-13)21-18(26)14-5-4-6-14/h7-10,14H,4-6H2,1-3H3,(H,21,26)(H,23,27)/b22-11+
InChIKeySCUDNXUEQFTHQA-SSDVNMTOSA-N
MW387.87 g/mol
LogP3.27
Rot. Bonds5

About 4-chloro-N-[(E)-1-[4-(cyclobutanecarbonylamino)phenyl]ethylideneamino]-1,3-dimethylpyrazole-5-carboxamide

4-chloro-N-[(E)-1-[4-(cyclobutanecarbonylamino)phenyl]ethylideneamino]-1,3-dimethylpyrazole-5-carboxamide (PubChem CID 5431096) has the molecular formula C19H22ClN5O2 and a molecular weight of 387.87 g/mol. Its IUPAC name is 4-chloro-N-[(E)-1-[4-(cyclobutanecarbonylamino)phenyl]ethylideneamino]-1,3-dimethylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[(E)-1-[4-(cyclobutanecarbonylamino)phenyl]ethylideneamino]-1,3-dimethylpyrazole-5-carboxamide
PubChem CID5431096
Molecular FormulaC19H22ClN5O2
Molecular Weight387.87 g/mol
Exact Mass387.15
IUPAC Name4-chloro-N-[(E)-1-[4-(cyclobutanecarbonylamino)phenyl]ethylideneamino]-1,3-dimethylpyrazole-5-carboxamide
SMILESC/C(=N\NC(=O)c1c(Cl)c(C)nn1C)c1ccc(NC(=O)C2CCC2)cc1
InChIInChI=1S/C19H22ClN5O2/c1-11(22-23-19(27)17-16(20)12(2)24-25(17)3)13-7-9-15(10-8-13)21-18(26)14-5-4-6-14/h7-10,14H,4-6H2,1-3H3,(H,21,26)(H,23,27)/b22-11+
InChIKeySCUDNXUEQFTHQA-SSDVNMTOSA-N
XLogP3.27
TPSA88.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.87
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-chlorophenyl)-5-methyl-2-[(4-methylphenyl)methyl]pyrazole-3-carboxamide
CID 2747053
2-[(4-chloro-1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-N-(4-methylphenyl)hydrazinecarbothioamide
CID 842689
Dipeptidyl nitrile inhibitor, 19
CID 44224129
Dipeptidyl nitrile inhibitor, 23
CID 44224133
Dipeptidyl nitrile inhibitor, 24
CID 44224134
N-(3-{N-[(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]ethanehydrazonoyl}phenyl)cyclopentanecarboxamide
CID 5431566
2-chloro-N-[3-[2-[2-(3,5-dimethylpyrazol-1-yl)acetyl]hydrazinyl]-3-oxopropyl]benzamide
CID 7969446
2-[(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-N-(4-methylphenyl)hydrazinecarbothioamide
CID 842682
N-(3-{N-[(4-bromo-1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]ethanehydrazonoyl}phenyl)cyclobutanecarboxamide
CID 5431557
N-(4-{N-[(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]ethanehydrazonoyl}phenyl)isonicotinamide
CID 5431792
N-(4-{N-[(4-bromo-1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]ethanehydrazonoyl}phenyl)propanamide
CID 5432306
N-(3-{N-[(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]ethanehydrazonoyl}phenyl)-3-fluorobenzamide
CID 5433155

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(E)-1-[4-(cyclobutanecarbonylamino)phenyl]ethylideneamino]-1,3-dimethylpyrazole-5-carboxamide?
The IUPAC name of 4-chloro-N-[(E)-1-[4-(cyclobutanecarbonylamino)phenyl]ethylideneamino]-1,3-dimethylpyrazole-5-carboxamide (CID 5431096) is 4-chloro-N-[(E)-1-[4-(cyclobutanecarbonylamino)phenyl]ethylideneamino]-1,3-dimethylpyrazole-5-carboxamide.
What is the SMILES notation for 4-chloro-N-[(E)-1-[4-(cyclobutanecarbonylamino)phenyl]ethylideneamino]-1,3-dimethylpyrazole-5-carboxamide?
The canonical SMILES for 4-chloro-N-[(E)-1-[4-(cyclobutanecarbonylamino)phenyl]ethylideneamino]-1,3-dimethylpyrazole-5-carboxamide is C/C(=N\NC(=O)c1c(Cl)c(C)nn1C)c1ccc(NC(=O)C2CCC2)cc1.
What is the InChIKey of 4-chloro-N-[(E)-1-[4-(cyclobutanecarbonylamino)phenyl]ethylideneamino]-1,3-dimethylpyrazole-5-carboxamide?
The InChIKey is SCUDNXUEQFTHQA-SSDVNMTOSA-N. The full InChI is InChI=1S/C19H22ClN5O2/c1-11(22-23-19(27)17-16(20)12(2)24-25(17)3)13-7-9-15(10-8-13)21-18(26)14-5-4-6-14/h7-10,14H,4-6H2,1-3H3,(H,21,26)(H,23,27)/b22-11+.
What are the key properties of 4-chloro-N-[(E)-1-[4-(cyclobutanecarbonylamino)phenyl]ethylideneamino]-1,3-dimethylpyrazole-5-carboxamide?
4-chloro-N-[(E)-1-[4-(cyclobutanecarbonylamino)phenyl]ethylideneamino]-1,3-dimethylpyrazole-5-carboxamide has a molecular weight of 387.87 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(E)-1-[4-(cyclobutanecarbonylamino)phenyl]ethylideneamino]-1,3-dimethylpyrazole-5-carboxamide is sourced from PubChem (CID 5431096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).