3-(4-bromopyrazol-1-yl)-N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide

C15H14BrClN6O — CID 19561835

IUPAC3-(4-bromopyrazol-1-yl)-N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide
SMILESO=C(CCn1cc(Br)cn1)Nc1ncn(Cc2ccccc2Cl)n1
InChIInChI=1S/C15H14BrClN6O/c16-12-7-19-22(9-12)6-5-14(24)20-15-18-10-23(21-15)8-11-3-1-2-4-13(11)17/h1-4,7,9-10H,5-6,8H2,(H,20,21,24)
InChIKeySSOXDQBWHNEKER-UHFFFAOYSA-N
MW409.68 g/mol
LogP2.97
Rot. Bonds6

About 3-(4-bromopyrazol-1-yl)-N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide

3-(4-bromopyrazol-1-yl)-N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide (PubChem CID 19561835) has the molecular formula C15H14BrClN6O and a molecular weight of 409.68 g/mol. Its IUPAC name is 3-(4-bromopyrazol-1-yl)-N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide.

Molecular Properties

Compound Name3-(4-bromopyrazol-1-yl)-N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide
PubChem CID19561835
Molecular FormulaC15H14BrClN6O
Molecular Weight409.68 g/mol
Exact Mass408.01
IUPAC Name3-(4-bromopyrazol-1-yl)-N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide
SMILESO=C(CCn1cc(Br)cn1)Nc1ncn(Cc2ccccc2Cl)n1
InChIInChI=1S/C15H14BrClN6O/c16-12-7-19-22(9-12)6-5-14(24)20-15-18-10-23(21-15)8-11-3-1-2-4-13(11)17/h1-4,7,9-10H,5-6,8H2,(H,20,21,24)
InChIKeySSOXDQBWHNEKER-UHFFFAOYSA-N
XLogP2.97
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.68
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(4-chloropyrazol-1-yl)propanamide
CID 19285438
4-chloro-N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpyrazole-5-carboxamide
CID 19475945
2-(4-bromopyrazol-1-yl)-N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide
CID 19524688
N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpyrazole-4-carboxamide
CID 19474663
3-(4-bromopyrazol-1-yl)-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]propanamide
CID 19395555
N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(4-nitropyrazol-1-yl)propanamide
CID 19555597
3-(4-bromopyrazol-1-yl)-N-(3,4-dichlorophenyl)propanamide
CID 19561665
1-[3-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19483009
3-(4-bromopyrazol-1-yl)-N-(2-hydroxyphenyl)propanamide
CID 19561636
3-(4-bromo-5-methylpyrazol-1-yl)-N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 19541580
3-(4-chloropyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 19539613
2-(4-chloropyrazol-1-yl)-N-[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]acetamide
CID 19524998

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromopyrazol-1-yl)-N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide?
The IUPAC name of 3-(4-bromopyrazol-1-yl)-N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide (CID 19561835) is 3-(4-bromopyrazol-1-yl)-N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide.
What is the SMILES notation for 3-(4-bromopyrazol-1-yl)-N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide?
The canonical SMILES for 3-(4-bromopyrazol-1-yl)-N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide is O=C(CCn1cc(Br)cn1)Nc1ncn(Cc2ccccc2Cl)n1.
What is the InChIKey of 3-(4-bromopyrazol-1-yl)-N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide?
The InChIKey is SSOXDQBWHNEKER-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrClN6O/c16-12-7-19-22(9-12)6-5-14(24)20-15-18-10-23(21-15)8-11-3-1-2-4-13(11)17/h1-4,7,9-10H,5-6,8H2,(H,20,21,24).
What are the key properties of 3-(4-bromopyrazol-1-yl)-N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide?
3-(4-bromopyrazol-1-yl)-N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide has a molecular weight of 409.68 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromopyrazol-1-yl)-N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide is sourced from PubChem (CID 19561835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).