N-(3-chloro-5-methoxyphenyl)-1-[4-(difluoromethoxy)phenyl]-N,3-dimethyl-5-oxo-4H-pyrazole-4-carboxamide

C20H18ClF2N3O4 — CID 139443242

IUPACN-(3-chloro-5-methoxyphenyl)-1-[4-(difluoromethoxy)phenyl]-N,3-dimethyl-5-oxo-4H-pyrazole-4-carboxamide
SMILESCOc1cc(Cl)cc(N(C)C(=O)C2C(=O)N(c3ccc(OC(F)F)cc3)N=C2C)c1
InChIInChI=1S/C20H18ClF2N3O4/c1-11-17(18(27)25(2)14-8-12(21)9-16(10-14)29-3)19(28)26(24-11)13-4-6-15(7-5-13)30-20(22)23/h4-10,17,20H,1-3H3
InChIKeyGQSNQVCFUYPGTC-UHFFFAOYSA-N
MW437.83 g/mol
LogP3.95
Rot. Bonds6

About N-(3-chloro-5-methoxyphenyl)-1-[4-(difluoromethoxy)phenyl]-N,3-dimethyl-5-oxo-4H-pyrazole-4-carboxamide

N-(3-chloro-5-methoxyphenyl)-1-[4-(difluoromethoxy)phenyl]-N,3-dimethyl-5-oxo-4H-pyrazole-4-carboxamide (PubChem CID 139443242) has the molecular formula C20H18ClF2N3O4 and a molecular weight of 437.83 g/mol. Its IUPAC name is N-(3-chloro-5-methoxyphenyl)-1-[4-(difluoromethoxy)phenyl]-N,3-dimethyl-5-oxo-4H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-5-methoxyphenyl)-1-[4-(difluoromethoxy)phenyl]-N,3-dimethyl-5-oxo-4H-pyrazole-4-carboxamide
PubChem CID139443242
Molecular FormulaC20H18ClF2N3O4
Molecular Weight437.83 g/mol
Exact Mass437.10
IUPAC NameN-(3-chloro-5-methoxyphenyl)-1-[4-(difluoromethoxy)phenyl]-N,3-dimethyl-5-oxo-4H-pyrazole-4-carboxamide
SMILESCOc1cc(Cl)cc(N(C)C(=O)C2C(=O)N(c3ccc(OC(F)F)cc3)N=C2C)c1
InChIInChI=1S/C20H18ClF2N3O4/c1-11-17(18(27)25(2)14-8-12(21)9-16(10-14)29-3)19(28)26(24-11)13-4-6-15(7-5-13)30-20(22)23/h4-10,17,20H,1-3H3
InChIKeyGQSNQVCFUYPGTC-UHFFFAOYSA-N
XLogP3.95
TPSA71.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.83
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-5-methoxyphenyl)-1-[4-(difluoromethoxy)phenyl]-N,3-dimethyl-5-oxo-4H-pyrazole-4-carboxamide?
The IUPAC name of N-(3-chloro-5-methoxyphenyl)-1-[4-(difluoromethoxy)phenyl]-N,3-dimethyl-5-oxo-4H-pyrazole-4-carboxamide (CID 139443242) is N-(3-chloro-5-methoxyphenyl)-1-[4-(difluoromethoxy)phenyl]-N,3-dimethyl-5-oxo-4H-pyrazole-4-carboxamide.
What is the SMILES notation for N-(3-chloro-5-methoxyphenyl)-1-[4-(difluoromethoxy)phenyl]-N,3-dimethyl-5-oxo-4H-pyrazole-4-carboxamide?
The canonical SMILES for N-(3-chloro-5-methoxyphenyl)-1-[4-(difluoromethoxy)phenyl]-N,3-dimethyl-5-oxo-4H-pyrazole-4-carboxamide is COc1cc(Cl)cc(N(C)C(=O)C2C(=O)N(c3ccc(OC(F)F)cc3)N=C2C)c1.
What is the InChIKey of N-(3-chloro-5-methoxyphenyl)-1-[4-(difluoromethoxy)phenyl]-N,3-dimethyl-5-oxo-4H-pyrazole-4-carboxamide?
The InChIKey is GQSNQVCFUYPGTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF2N3O4/c1-11-17(18(27)25(2)14-8-12(21)9-16(10-14)29-3)19(28)26(24-11)13-4-6-15(7-5-13)30-20(22)23/h4-10,17,20H,1-3H3.
What are the key properties of N-(3-chloro-5-methoxyphenyl)-1-[4-(difluoromethoxy)phenyl]-N,3-dimethyl-5-oxo-4H-pyrazole-4-carboxamide?
N-(3-chloro-5-methoxyphenyl)-1-[4-(difluoromethoxy)phenyl]-N,3-dimethyl-5-oxo-4H-pyrazole-4-carboxamide has a molecular weight of 437.83 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-5-methoxyphenyl)-1-[4-(difluoromethoxy)phenyl]-N,3-dimethyl-5-oxo-4H-pyrazole-4-carboxamide is sourced from PubChem (CID 139443242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).