N-[4-[[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]phenyl]-1-methylpyrazole-3-carboxamide

C21H21BrN8O2 — CID 19264401

IUPACN-[4-[[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]phenyl]-1-methylpyrazole-3-carboxamide
SMILESCc1nn(Cn2ccc(C(=O)Nc3ccc(NC(=O)c4ccn(C)n4)cc3)n2)c(C)c1Br
InChIInChI=1S/C21H21BrN8O2/c1-13-19(22)14(2)30(25-13)12-29-11-9-18(27-29)21(32)24-16-6-4-15(5-7-16)23-20(31)17-8-10-28(3)26-17/h4-11H,12H2,1-3H3,(H,23,31)(H,24,32)
InChIKeyJRUFXZAMSWMYNV-UHFFFAOYSA-N
MW497.36 g/mol
LogP3.20
Rot. Bonds6

About N-[4-[[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]phenyl]-1-methylpyrazole-3-carboxamide

N-[4-[[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]phenyl]-1-methylpyrazole-3-carboxamide (PubChem CID 19264401) has the molecular formula C21H21BrN8O2 and a molecular weight of 497.36 g/mol. Its IUPAC name is N-[4-[[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]phenyl]-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-[[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]phenyl]-1-methylpyrazole-3-carboxamide
PubChem CID19264401
Molecular FormulaC21H21BrN8O2
Molecular Weight497.36 g/mol
Exact Mass496.10
IUPAC NameN-[4-[[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]phenyl]-1-methylpyrazole-3-carboxamide
SMILESCc1nn(Cn2ccc(C(=O)Nc3ccc(NC(=O)c4ccn(C)n4)cc3)n2)c(C)c1Br
InChIInChI=1S/C21H21BrN8O2/c1-13-19(22)14(2)30(25-13)12-29-11-9-18(27-29)21(32)24-16-6-4-15(5-7-16)23-20(31)17-8-10-28(3)26-17/h4-11H,12H2,1-3H3,(H,23,31)(H,24,32)
InChIKeyJRUFXZAMSWMYNV-UHFFFAOYSA-N
XLogP3.20
TPSA111.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.36
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]pyrazole-3-carboxamide
CID 19264288
4-[[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-1-methylpyrazole-5-carboxylic acid
CID 19406173
1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-(ethoxymethyl)pyrazol-4-yl]pyrazole-3-carboxamide
CID 19264437
1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]pyrazole-3-carboxamide
CID 19337746
2-[3-[[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]acetic acid
CID 19501963
1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[4-(difluoromethoxy)-3-methoxyphenyl]pyrazole-3-carboxamide
CID 19264387
1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-(4-bromopyrazol-1-yl)ethyl]pyrazole-3-carboxamide
CID 19282907
4-[[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]butanoyl chloride
CID 19264241
1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]pyrazole-3-carboxamide
CID 19264318
1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide
CID 19264331
1-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[4-(diethylamino)phenyl]pyrazole-3-carboxamide
CID 19271947
1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-octadecylpyrazole-3-carboxamide
CID 19264186

Frequently Asked Questions

What is the IUPAC name of N-[4-[[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]phenyl]-1-methylpyrazole-3-carboxamide?
The IUPAC name of N-[4-[[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]phenyl]-1-methylpyrazole-3-carboxamide (CID 19264401) is N-[4-[[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]phenyl]-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[4-[[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]phenyl]-1-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[4-[[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]phenyl]-1-methylpyrazole-3-carboxamide is Cc1nn(Cn2ccc(C(=O)Nc3ccc(NC(=O)c4ccn(C)n4)cc3)n2)c(C)c1Br.
What is the InChIKey of N-[4-[[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]phenyl]-1-methylpyrazole-3-carboxamide?
The InChIKey is JRUFXZAMSWMYNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN8O2/c1-13-19(22)14(2)30(25-13)12-29-11-9-18(27-29)21(32)24-16-6-4-15(5-7-16)23-20(31)17-8-10-28(3)26-17/h4-11H,12H2,1-3H3,(H,23,31)(H,24,32).
What are the key properties of N-[4-[[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]phenyl]-1-methylpyrazole-3-carboxamide?
N-[4-[[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]phenyl]-1-methylpyrazole-3-carboxamide has a molecular weight of 497.36 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]phenyl]-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 19264401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).