N-[2-(4-bromoanilino)-2-oxoethyl]-3-(2,4-difluorophenyl)-1-methylpyrazole-4-carboxamide

C19H15BrF2N4O2 — CID 86948212

IUPACN-[2-(4-bromoanilino)-2-oxoethyl]-3-(2,4-difluorophenyl)-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)NCC(=O)Nc2ccc(Br)cc2)c(-c2ccc(F)cc2F)n1
InChIInChI=1S/C19H15BrF2N4O2/c1-26-10-15(18(25-26)14-7-4-12(21)8-16(14)22)19(28)23-9-17(27)24-13-5-2-11(20)3-6-13/h2-8,10H,9H2,1H3,(H,23,28)(H,24,27)
InChIKeyNMSUGPKPBJOMCT-UHFFFAOYSA-N
MW449.26 g/mol
LogP3.50
Rot. Bonds5

About N-[2-(4-bromoanilino)-2-oxoethyl]-3-(2,4-difluorophenyl)-1-methylpyrazole-4-carboxamide

N-[2-(4-bromoanilino)-2-oxoethyl]-3-(2,4-difluorophenyl)-1-methylpyrazole-4-carboxamide (PubChem CID 86948212) has the molecular formula C19H15BrF2N4O2 and a molecular weight of 449.26 g/mol. Its IUPAC name is N-[2-(4-bromoanilino)-2-oxoethyl]-3-(2,4-difluorophenyl)-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(4-bromoanilino)-2-oxoethyl]-3-(2,4-difluorophenyl)-1-methylpyrazole-4-carboxamide
PubChem CID86948212
Molecular FormulaC19H15BrF2N4O2
Molecular Weight449.26 g/mol
Exact Mass448.03
IUPAC NameN-[2-(4-bromoanilino)-2-oxoethyl]-3-(2,4-difluorophenyl)-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)NCC(=O)Nc2ccc(Br)cc2)c(-c2ccc(F)cc2F)n1
InChIInChI=1S/C19H15BrF2N4O2/c1-26-10-15(18(25-26)14-7-4-12(21)8-16(14)22)19(28)23-9-17(27)24-13-5-2-11(20)3-6-13/h2-8,10H,9H2,1H3,(H,23,28)(H,24,27)
InChIKeyNMSUGPKPBJOMCT-UHFFFAOYSA-N
XLogP3.50
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.26
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N'-(4-bromobenzoyl)-3-(2,4-difluorophenyl)-1-methylpyrazole-4-carbohydrazide
CID 86947969
ethyl N-[4-[[3-(2,4-difluorophenyl)-1-methylpyrazole-4-carbonyl]amino]phenyl]carbamate
CID 86948177
methyl N-[4-[[[3-(2,4-difluorophenyl)-1-methylpyrazole-4-carbonyl]amino]methyl]phenyl]carbamate
CID 86948179
N-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-3-(2,4-difluorophenyl)-1-methylpyrazole-4-carboxamide
CID 86949153
3-(2,4-difluorophenyl)-1-methyl-N-naphthalen-2-ylpyrazole-4-carboxamide
CID 86947975
3-(2,4-difluorophenyl)-1-methyl-N-(2-phenylethyl)pyrazole-4-carboxamide
CID 95900693
3-(2,4-difluorophenyl)-1-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]pyrazole-4-carboxamide
CID 86948044
3-(2,4-difluorophenyl)-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1-methylpyrazole-4-carboxamide
CID 86949170
N-[4-chloro-3-(methylsulfinylmethyl)phenyl]-3-(2,4-difluorophenyl)-1-methylpyrazole-4-carboxamide
CID 86956500
2-(4-bromophenyl)-N-[2-(4-fluoroanilino)-2-oxoethyl]acetamide
CID 49165568
3-(2,4-difluorophenyl)-N-(4-hydroxycyclohexyl)-1-methylpyrazole-4-carboxamide
CID 111137730
N-[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl]-2,4-difluorobenzamide
CID 38107976

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromoanilino)-2-oxoethyl]-3-(2,4-difluorophenyl)-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-[2-(4-bromoanilino)-2-oxoethyl]-3-(2,4-difluorophenyl)-1-methylpyrazole-4-carboxamide (CID 86948212) is N-[2-(4-bromoanilino)-2-oxoethyl]-3-(2,4-difluorophenyl)-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[2-(4-bromoanilino)-2-oxoethyl]-3-(2,4-difluorophenyl)-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[2-(4-bromoanilino)-2-oxoethyl]-3-(2,4-difluorophenyl)-1-methylpyrazole-4-carboxamide is Cn1cc(C(=O)NCC(=O)Nc2ccc(Br)cc2)c(-c2ccc(F)cc2F)n1.
What is the InChIKey of N-[2-(4-bromoanilino)-2-oxoethyl]-3-(2,4-difluorophenyl)-1-methylpyrazole-4-carboxamide?
The InChIKey is NMSUGPKPBJOMCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrF2N4O2/c1-26-10-15(18(25-26)14-7-4-12(21)8-16(14)22)19(28)23-9-17(27)24-13-5-2-11(20)3-6-13/h2-8,10H,9H2,1H3,(H,23,28)(H,24,27).
What are the key properties of N-[2-(4-bromoanilino)-2-oxoethyl]-3-(2,4-difluorophenyl)-1-methylpyrazole-4-carboxamide?
N-[2-(4-bromoanilino)-2-oxoethyl]-3-(2,4-difluorophenyl)-1-methylpyrazole-4-carboxamide has a molecular weight of 449.26 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromoanilino)-2-oxoethyl]-3-(2,4-difluorophenyl)-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 86948212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).