N-[(4-tert-butylphenyl)methyl]-3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carboxamide

C22H21ClF2N4O2 — CID 15948116

IUPACN-[(4-tert-butylphenyl)methyl]-3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carboxamide
SMILESCC(C)(C)c1ccc(CNC(=O)c2cc(NC(=O)c3cc(F)c(F)cc3Cl)n[nH]2)cc1
InChIInChI=1S/C22H21ClF2N4O2/c1-22(2,3)13-6-4-12(5-7-13)11-26-21(31)18-10-19(29-28-18)27-20(30)14-8-16(24)17(25)9-15(14)23/h4-10H,11H2,1-3H3,(H,26,31)(H2,27,28,29,30)
InChIKeyHILDGLSISUENQK-UHFFFAOYSA-N
MW446.89 g/mol
LogP4.82
Rot. Bonds5

About N-[(4-tert-butylphenyl)methyl]-3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carboxamide

N-[(4-tert-butylphenyl)methyl]-3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carboxamide (PubChem CID 15948116) has the molecular formula C22H21ClF2N4O2 and a molecular weight of 446.89 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)methyl]-3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(4-tert-butylphenyl)methyl]-3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carboxamide
PubChem CID15948116
Molecular FormulaC22H21ClF2N4O2
Molecular Weight446.89 g/mol
Exact Mass446.13
IUPAC NameN-[(4-tert-butylphenyl)methyl]-3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carboxamide
SMILESCC(C)(C)c1ccc(CNC(=O)c2cc(NC(=O)c3cc(F)c(F)cc3Cl)n[nH]2)cc1
InChIInChI=1S/C22H21ClF2N4O2/c1-22(2,3)13-6-4-12(5-7-13)11-26-21(31)18-10-19(29-28-18)27-20(30)14-8-16(24)17(25)9-15(14)23/h4-10H,11H2,1-3H3,(H,26,31)(H2,27,28,29,30)
InChIKeyHILDGLSISUENQK-UHFFFAOYSA-N
XLogP4.82
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.89
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylphenyl)methyl]-3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(4-tert-butylphenyl)methyl]-3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carboxamide (CID 15948116) is N-[(4-tert-butylphenyl)methyl]-3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(4-tert-butylphenyl)methyl]-3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(4-tert-butylphenyl)methyl]-3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carboxamide is CC(C)(C)c1ccc(CNC(=O)c2cc(NC(=O)c3cc(F)c(F)cc3Cl)n[nH]2)cc1.
What is the InChIKey of N-[(4-tert-butylphenyl)methyl]-3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carboxamide?
The InChIKey is HILDGLSISUENQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF2N4O2/c1-22(2,3)13-6-4-12(5-7-13)11-26-21(31)18-10-19(29-28-18)27-20(30)14-8-16(24)17(25)9-15(14)23/h4-10H,11H2,1-3H3,(H,26,31)(H2,27,28,29,30).
What are the key properties of N-[(4-tert-butylphenyl)methyl]-3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carboxamide?
N-[(4-tert-butylphenyl)methyl]-3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carboxamide has a molecular weight of 446.89 g/mol, XLogP of 4.82, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylphenyl)methyl]-3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 15948116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).