N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide

C19H15F2N5O4 — CID 55683683

IUPACN-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide
SMILESCNC(=O)C(NC(=O)c1ccn(-c2cccc([N+](=O)[O-])c2)n1)c1ccc(F)c(F)c1
InChIInChI=1S/C19H15F2N5O4/c1-22-19(28)17(11-5-6-14(20)15(21)9-11)23-18(27)16-7-8-25(24-16)12-3-2-4-13(10-12)26(29)30/h2-10,17H,1H3,(H,22,28)(H,23,27)
InChIKeyHQJUQUJRSVDLQB-UHFFFAOYSA-N
MW415.36 g/mol
LogP2.28
Rot. Bonds6

About N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide

N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide (PubChem CID 55683683) has the molecular formula C19H15F2N5O4 and a molecular weight of 415.36 g/mol. Its IUPAC name is N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide
PubChem CID55683683
Molecular FormulaC19H15F2N5O4
Molecular Weight415.36 g/mol
Exact Mass415.11
IUPAC NameN-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide
SMILESCNC(=O)C(NC(=O)c1ccn(-c2cccc([N+](=O)[O-])c2)n1)c1ccc(F)c(F)c1
InChIInChI=1S/C19H15F2N5O4/c1-22-19(28)17(11-5-6-14(20)15(21)9-11)23-18(27)16-7-8-25(24-16)12-3-2-4-13(10-12)26(29)30/h2-10,17H,1H3,(H,22,28)(H,23,27)
InChIKeyHQJUQUJRSVDLQB-UHFFFAOYSA-N
XLogP2.28
TPSA119.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.36
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-2-[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]butanoic acid
CID 119170073
N-(3-fluoro-4-methylphenyl)-1-(3-nitrophenyl)pyrazole-3-carboxamide
CID 38417021
4-methoxy-2-[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]butanoic acid
CID 120703063
2-methyl-2-[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]pentanoic acid
CID 119192092
N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 103597755
N-[3-(aminomethyl)pentan-3-yl]-1-(3-nitrophenyl)pyrazole-3-carboxamide;hydrochloride
CID 119570628
2-methyl-2-[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]butanoic acid
CID 119199289
N-(2-amino-2-oxoethyl)-1-(3-nitrophenyl)pyrazole-3-carboxamide
CID 60959424
N-(2-amino-1-cyclohexylethyl)-1-(3-nitrophenyl)pyrazole-3-carboxamide
CID 119590853
N-[1-(2-methoxy-5-methylphenyl)ethyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide
CID 55667928
2-[(2-chloro-4-nitrophenyl)carbamoylamino]-2-(3,4-difluorophenyl)-N-methylacetamide
CID 86843594
N-(2-methoxyphenyl)-1-(3-nitrophenyl)pyrazole-3-carboxamide
CID 38484159

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide?
The IUPAC name of N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide (CID 55683683) is N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide?
The canonical SMILES for N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide is CNC(=O)C(NC(=O)c1ccn(-c2cccc([N+](=O)[O-])c2)n1)c1ccc(F)c(F)c1.
What is the InChIKey of N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide?
The InChIKey is HQJUQUJRSVDLQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F2N5O4/c1-22-19(28)17(11-5-6-14(20)15(21)9-11)23-18(27)16-7-8-25(24-16)12-3-2-4-13(10-12)26(29)30/h2-10,17H,1H3,(H,22,28)(H,23,27).
What are the key properties of N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide?
N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide has a molecular weight of 415.36 g/mol, XLogP of 2.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 55683683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).