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

C19H15ClF2N4O3 — CID 15948471

IUPAC3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(3-methoxyphenyl)methyl]-1H-pyrazole-5-carboxamide
SMILESCOc1cccc(CNC(=O)c2cc(NC(=O)c3cc(F)c(F)cc3Cl)n[nH]2)c1
InChIInChI=1S/C19H15ClF2N4O3/c1-29-11-4-2-3-10(5-11)9-23-19(28)16-8-17(26-25-16)24-18(27)12-6-14(21)15(22)7-13(12)20/h2-8H,9H2,1H3,(H,23,28)(H2,24,25,26,27)
InChIKeyHRBRJSPOQJWRCI-UHFFFAOYSA-N
MW420.80 g/mol
LogP3.53
Rot. Bonds6

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

3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(3-methoxyphenyl)methyl]-1H-pyrazole-5-carboxamide (PubChem CID 15948471) has the molecular formula C19H15ClF2N4O3 and a molecular weight of 420.80 g/mol. Its IUPAC name is 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(3-methoxyphenyl)methyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(3-methoxyphenyl)methyl]-1H-pyrazole-5-carboxamide
PubChem CID15948471
Molecular FormulaC19H15ClF2N4O3
Molecular Weight420.80 g/mol
Exact Mass420.08
IUPAC Name3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(3-methoxyphenyl)methyl]-1H-pyrazole-5-carboxamide
SMILESCOc1cccc(CNC(=O)c2cc(NC(=O)c3cc(F)c(F)cc3Cl)n[nH]2)c1
InChIInChI=1S/C19H15ClF2N4O3/c1-29-11-4-2-3-10(5-11)9-23-19(28)16-8-17(26-25-16)24-18(27)12-6-14(21)15(22)7-13(12)20/h2-8H,9H2,1H3,(H,23,28)(H2,24,25,26,27)
InChIKeyHRBRJSPOQJWRCI-UHFFFAOYSA-N
XLogP3.53
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.80
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(3-methoxyphenyl)methyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(3-methoxyphenyl)methyl]-1H-pyrazole-5-carboxamide (CID 15948471) is 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(3-methoxyphenyl)methyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(3-methoxyphenyl)methyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(3-methoxyphenyl)methyl]-1H-pyrazole-5-carboxamide is COc1cccc(CNC(=O)c2cc(NC(=O)c3cc(F)c(F)cc3Cl)n[nH]2)c1.
What is the InChIKey of 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(3-methoxyphenyl)methyl]-1H-pyrazole-5-carboxamide?
The InChIKey is HRBRJSPOQJWRCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF2N4O3/c1-29-11-4-2-3-10(5-11)9-23-19(28)16-8-17(26-25-16)24-18(27)12-6-14(21)15(22)7-13(12)20/h2-8H,9H2,1H3,(H,23,28)(H2,24,25,26,27).
What are the key properties of 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(3-methoxyphenyl)methyl]-1H-pyrazole-5-carboxamide?
3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(3-methoxyphenyl)methyl]-1H-pyrazole-5-carboxamide has a molecular weight of 420.80 g/mol, XLogP of 3.53, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(3-methoxyphenyl)methyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 15948471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).