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

C13H13BrN4O2 — CID 9426910

IUPACN-[2-(2-bromoanilino)-2-oxoethyl]-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)NCC(=O)Nc2ccccc2Br)cn1
InChIInChI=1S/C13H13BrN4O2/c1-18-8-9(6-16-18)13(20)15-7-12(19)17-11-5-3-2-4-10(11)14/h2-6,8H,7H2,1H3,(H,15,20)(H,17,19)
InChIKeyPJOJULHXUDDJQR-UHFFFAOYSA-N
MW337.18 g/mol
LogP1.55
Rot. Bonds4

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

N-[2-(2-bromoanilino)-2-oxoethyl]-1-methylpyrazole-4-carboxamide (PubChem CID 9426910) has the molecular formula C13H13BrN4O2 and a molecular weight of 337.18 g/mol. Its IUPAC name is N-[2-(2-bromoanilino)-2-oxoethyl]-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(2-bromoanilino)-2-oxoethyl]-1-methylpyrazole-4-carboxamide
PubChem CID9426910
Molecular FormulaC13H13BrN4O2
Molecular Weight337.18 g/mol
Exact Mass336.02
IUPAC NameN-[2-(2-bromoanilino)-2-oxoethyl]-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)NCC(=O)Nc2ccccc2Br)cn1
InChIInChI=1S/C13H13BrN4O2/c1-18-8-9(6-16-18)13(20)15-7-12(19)17-11-5-3-2-4-10(11)14/h2-6,8H,7H2,1H3,(H,15,20)(H,17,19)
InChIKeyPJOJULHXUDDJQR-UHFFFAOYSA-N
XLogP1.55
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.18
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-bromophenyl)-N'-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]thiourea
CID 996348
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-methylpyrazole-4-carboxamide
CID 9508334
N-(3-fluorophenyl)-1-methyl-1H-pyrazole-4-carboxamide
CID 831887
N-(2-bromophenyl)-1,3-dimethyl-1H-pyrazole-4-carboxamide
CID 831954
N-(2-bromo-4-methylphenyl)-1-methyl-1H-pyrazole-3-carboxamide
CID 832004
N-(2-bromo-4-methylphenyl)-3-(1-ethyl-1H-pyrazol-4-yl)acrylamide
CID 1224522
N-(4-bromophenyl)-1,5-dimethyl-1H-pyrazole-4-carboxamide
CID 1225284
N-[4-(diethylamino)phenyl]-1-ethyl-1H-pyrazole-4-carboxamide
CID 3367465
N-(4-bromophenyl)-5-(1,3-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide
CID 92417512
N-{4-[acetyl(methyl)amino]phenyl}-1-methyl-1H-pyrazole-4-carboxamide
CID 573344
N-(3,4-difluorophenyl)-1-methyl-1H-pyrazole-4-carboxamide
CID 904015
N-(3,4-difluorophenyl)-1-ethyl-1H-pyrazole-4-carboxamide
CID 1225444

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-bromoanilino)-2-oxoethyl]-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-[2-(2-bromoanilino)-2-oxoethyl]-1-methylpyrazole-4-carboxamide (CID 9426910) is N-[2-(2-bromoanilino)-2-oxoethyl]-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[2-(2-bromoanilino)-2-oxoethyl]-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[2-(2-bromoanilino)-2-oxoethyl]-1-methylpyrazole-4-carboxamide is Cn1cc(C(=O)NCC(=O)Nc2ccccc2Br)cn1.
What is the InChIKey of N-[2-(2-bromoanilino)-2-oxoethyl]-1-methylpyrazole-4-carboxamide?
The InChIKey is PJOJULHXUDDJQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4O2/c1-18-8-9(6-16-18)13(20)15-7-12(19)17-11-5-3-2-4-10(11)14/h2-6,8H,7H2,1H3,(H,15,20)(H,17,19).
What are the key properties of N-[2-(2-bromoanilino)-2-oxoethyl]-1-methylpyrazole-4-carboxamide?
N-[2-(2-bromoanilino)-2-oxoethyl]-1-methylpyrazole-4-carboxamide has a molecular weight of 337.18 g/mol, XLogP of 1.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-bromoanilino)-2-oxoethyl]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 9426910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).