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

C17H17BrClN5O — CID 19263670

IUPACN-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-4-chloro-1-methylpyrazole-3-carboxamide
SMILESCc1nn(Cc2cccc(NC(=O)c3nn(C)cc3Cl)c2)c(C)c1Br
InChIInChI=1S/C17H17BrClN5O/c1-10-15(18)11(2)24(21-10)8-12-5-4-6-13(7-12)20-17(25)16-14(19)9-23(3)22-16/h4-7,9H,8H2,1-3H3,(H,20,25)
InChIKeyIGYLQISAXFRGNU-UHFFFAOYSA-N
MW422.71 g/mol
LogP3.95
Rot. Bonds4

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

N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-4-chloro-1-methylpyrazole-3-carboxamide (PubChem CID 19263670) has the molecular formula C17H17BrClN5O and a molecular weight of 422.71 g/mol. Its IUPAC name is N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-4-chloro-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-4-chloro-1-methylpyrazole-3-carboxamide
PubChem CID19263670
Molecular FormulaC17H17BrClN5O
Molecular Weight422.71 g/mol
Exact Mass421.03
IUPAC NameN-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-4-chloro-1-methylpyrazole-3-carboxamide
SMILESCc1nn(Cc2cccc(NC(=O)c3nn(C)cc3Cl)c2)c(C)c1Br
InChIInChI=1S/C17H17BrClN5O/c1-10-15(18)11(2)24(21-10)8-12-5-4-6-13(7-12)20-17(25)16-14(19)9-23(3)22-16/h4-7,9H,8H2,1-3H3,(H,20,25)
InChIKeyIGYLQISAXFRGNU-UHFFFAOYSA-N
XLogP3.95
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.71
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-4-chloro-1-ethylpyrazole-3-carboxamide
CID 19263367
N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-4-chloro-1-methylpyrazole-3-carboxamide
CID 19263693
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
N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-1-ethylpyrazole-4-carboxamide
CID 19281060
N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-4-[(2-chlorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19443431
4-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]anilino]-4-oxobutanoic acid
CID 19585650
N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-(3-methylpyrazol-1-yl)propanamide
CID 19555838
2-[2-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]anilino]-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19485529
N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-1-[(2,3-dichlorophenoxy)methyl]pyrazole-3-carboxamide
CID 19269642
N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 19514546
N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-1-[(4-chlorophenoxy)methyl]pyrazole-3-carboxamide
CID 19280268
N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-iodo-1-methylpyrazole-3-carboxamide
CID 19262072

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-4-chloro-1-methylpyrazole-3-carboxamide?
The IUPAC name of N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-4-chloro-1-methylpyrazole-3-carboxamide (CID 19263670) is N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-4-chloro-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-4-chloro-1-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-4-chloro-1-methylpyrazole-3-carboxamide is Cc1nn(Cc2cccc(NC(=O)c3nn(C)cc3Cl)c2)c(C)c1Br.
What is the InChIKey of N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-4-chloro-1-methylpyrazole-3-carboxamide?
The InChIKey is IGYLQISAXFRGNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrClN5O/c1-10-15(18)11(2)24(21-10)8-12-5-4-6-13(7-12)20-17(25)16-14(19)9-23(3)22-16/h4-7,9H,8H2,1-3H3,(H,20,25).
What are the key properties of N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-4-chloro-1-methylpyrazole-3-carboxamide?
N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-4-chloro-1-methylpyrazole-3-carboxamide has a molecular weight of 422.71 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-4-chloro-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 19263670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).