N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(1-phenylpyrazol-4-yl)propanamide

C20H17ClN6O — CID 55610031

IUPACN-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(1-phenylpyrazol-4-yl)propanamide
SMILESO=C(CCc1cnn(-c2ccccc2)c1)Nc1cccc(Cl)c1-n1cncn1
InChIInChI=1S/C20H17ClN6O/c21-17-7-4-8-18(20(17)27-14-22-13-24-27)25-19(28)10-9-15-11-23-26(12-15)16-5-2-1-3-6-16/h1-8,11-14H,9-10H2,(H,25,28)
InChIKeyAQEKEAHMIHPSMA-UHFFFAOYSA-N
MW392.85 g/mol
LogP3.68
Rot. Bonds6

About N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(1-phenylpyrazol-4-yl)propanamide

N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(1-phenylpyrazol-4-yl)propanamide (PubChem CID 55610031) has the molecular formula C20H17ClN6O and a molecular weight of 392.85 g/mol. Its IUPAC name is N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(1-phenylpyrazol-4-yl)propanamide.

Molecular Properties

Compound NameN-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(1-phenylpyrazol-4-yl)propanamide
PubChem CID55610031
Molecular FormulaC20H17ClN6O
Molecular Weight392.85 g/mol
Exact Mass392.12
IUPAC NameN-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(1-phenylpyrazol-4-yl)propanamide
SMILESO=C(CCc1cnn(-c2ccccc2)c1)Nc1cccc(Cl)c1-n1cncn1
InChIInChI=1S/C20H17ClN6O/c21-17-7-4-8-18(20(17)27-14-22-13-24-27)25-19(28)10-9-15-11-23-26(12-15)16-5-2-1-3-6-16/h1-8,11-14H,9-10H2,(H,25,28)
InChIKeyAQEKEAHMIHPSMA-UHFFFAOYSA-N
XLogP3.68
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.85
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[3-chloro-2-(1,2,4-triazol-1-yl)anilino]-5-oxopentanoic acid
CID 60940339
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CID 26466177
3-(1-phenylpyrazol-4-yl)-N-(2-pyrrolidin-1-ylphenyl)propanamide
CID 35359122
N-(2-ethoxyphenyl)-3-(1-phenylpyrazol-4-yl)propanamide
CID 26466144
3-[(4-bromophenyl)carbamoylamino]-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]propanamide
CID 55774971
2-(2-aminoethoxy)-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]acetamide
CID 79473828
N-(2-methylpropyl)-2-[3-(1-phenylpyrazol-4-yl)propanoylamino]benzamide
CID 34733192
N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(4-methoxyphenyl)sulfanylpropanamide
CID 55609950
N-[3-[3-chloro-2-(1,2,4-triazol-1-yl)anilino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide
CID 47029762
[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 3-(1-phenylpyrazol-4-yl)propanoate
CID 27031215
N-[2-(2-oxopyrrolidin-1-yl)phenyl]-3-(1-phenylpyrazol-4-yl)propanamide
CID 26955403
N-(3,5-dimethoxyphenyl)-3-(1-phenylpyrazol-4-yl)propanamide
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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(1-phenylpyrazol-4-yl)propanamide?
The IUPAC name of N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(1-phenylpyrazol-4-yl)propanamide (CID 55610031) is N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(1-phenylpyrazol-4-yl)propanamide.
What is the SMILES notation for N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(1-phenylpyrazol-4-yl)propanamide?
The canonical SMILES for N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(1-phenylpyrazol-4-yl)propanamide is O=C(CCc1cnn(-c2ccccc2)c1)Nc1cccc(Cl)c1-n1cncn1.
What is the InChIKey of N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(1-phenylpyrazol-4-yl)propanamide?
The InChIKey is AQEKEAHMIHPSMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN6O/c21-17-7-4-8-18(20(17)27-14-22-13-24-27)25-19(28)10-9-15-11-23-26(12-15)16-5-2-1-3-6-16/h1-8,11-14H,9-10H2,(H,25,28).
What are the key properties of N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(1-phenylpyrazol-4-yl)propanamide?
N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(1-phenylpyrazol-4-yl)propanamide has a molecular weight of 392.85 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(1-phenylpyrazol-4-yl)propanamide is sourced from PubChem (CID 55610031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).