3-(4-bromo-3-methylpyrazol-1-yl)-N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]propanamide

C17H17BrClN5O — CID 19565652

IUPAC3-(4-bromo-3-methylpyrazol-1-yl)-N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]propanamide
SMILESCc1nn(CCC(=O)Nc2cccc(Cn3cc(Cl)cn3)c2)cc1Br
InChIInChI=1S/C17H17BrClN5O/c1-12-16(18)11-23(22-12)6-5-17(25)21-15-4-2-3-13(7-15)9-24-10-14(19)8-20-24/h2-4,7-8,10-11H,5-6,9H2,1H3,(H,21,25)
InChIKeyYPTFWFNCUKALNW-UHFFFAOYSA-N
MW422.71 g/mol
LogP3.88
Rot. Bonds6

About 3-(4-bromo-3-methylpyrazol-1-yl)-N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]propanamide

3-(4-bromo-3-methylpyrazol-1-yl)-N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]propanamide (PubChem CID 19565652) has the molecular formula C17H17BrClN5O and a molecular weight of 422.71 g/mol. Its IUPAC name is 3-(4-bromo-3-methylpyrazol-1-yl)-N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]propanamide.

Molecular Properties

Compound Name3-(4-bromo-3-methylpyrazol-1-yl)-N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]propanamide
PubChem CID19565652
Molecular FormulaC17H17BrClN5O
Molecular Weight422.71 g/mol
Exact Mass421.03
IUPAC Name3-(4-bromo-3-methylpyrazol-1-yl)-N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]propanamide
SMILESCc1nn(CCC(=O)Nc2cccc(Cn3cc(Cl)cn3)c2)cc1Br
InChIInChI=1S/C17H17BrClN5O/c1-12-16(18)11-23(22-12)6-5-17(25)21-15-4-2-3-13(7-15)9-24-10-14(19)8-20-24/h2-4,7-8,10-11H,5-6,9H2,1H3,(H,21,25)
InChIKeyYPTFWFNCUKALNW-UHFFFAOYSA-N
XLogP3.88
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.71
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-bromo-3-methylpyrazol-1-yl)-N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]propanamide
CID 19565653
4-[3-[(4-chloropyrazol-1-yl)methyl]anilino]-4-oxobutanoic acid
CID 51699136
N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-1,3-dimethylpyrazole-4-carboxamide
CID 19474875
3-(4-bromo-3-methylpyrazol-1-yl)-N-(3,4-dichlorophenyl)propanamide
CID 19561959
N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-1-ethyl-3,5-dimethylpyrazole-4-carboxamide
CID 19472126
3-(4-chloropyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]pyrazol-3-yl]propanamide
CID 19539596
3-(4-bromo-3-methylpyrazol-1-yl)-N-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]propanamide
CID 19562021
3-(4-chloro-3-methylpyrazol-1-yl)-N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]propanamide
CID 19544076
N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide
CID 19266510
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-2-methylpropanamide
CID 19564336
3-(4-chloropyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 19539613
3-(4-bromo-3-methylpyrazol-1-yl)-N-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]propanamide
CID 19565719

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-methylpyrazol-1-yl)-N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]propanamide?
The IUPAC name of 3-(4-bromo-3-methylpyrazol-1-yl)-N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]propanamide (CID 19565652) is 3-(4-bromo-3-methylpyrazol-1-yl)-N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]propanamide.
What is the SMILES notation for 3-(4-bromo-3-methylpyrazol-1-yl)-N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]propanamide?
The canonical SMILES for 3-(4-bromo-3-methylpyrazol-1-yl)-N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]propanamide is Cc1nn(CCC(=O)Nc2cccc(Cn3cc(Cl)cn3)c2)cc1Br.
What is the InChIKey of 3-(4-bromo-3-methylpyrazol-1-yl)-N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]propanamide?
The InChIKey is YPTFWFNCUKALNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrClN5O/c1-12-16(18)11-23(22-12)6-5-17(25)21-15-4-2-3-13(7-15)9-24-10-14(19)8-20-24/h2-4,7-8,10-11H,5-6,9H2,1H3,(H,21,25).
What are the key properties of 3-(4-bromo-3-methylpyrazol-1-yl)-N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]propanamide?
3-(4-bromo-3-methylpyrazol-1-yl)-N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]propanamide has a molecular weight of 422.71 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3-methylpyrazol-1-yl)-N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]propanamide is sourced from PubChem (CID 19565652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).