(2S)-2-(4-chloropyrazol-1-yl)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]propanamide

C13H19ClN6O — CID 164642888

IUPAC(2S)-2-(4-chloropyrazol-1-yl)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]propanamide
SMILESCc1nc(C)n(CCCNC(=O)[C@H](C)n2cc(Cl)cn2)n1
InChIInChI=1S/C13H19ClN6O/c1-9(20-8-12(14)7-16-20)13(21)15-5-4-6-19-11(3)17-10(2)18-19/h7-9H,4-6H2,1-3H3,(H,15,21)/t9-/m0/s1
InChIKeyZSUOTQOXOXBJQV-VIFPVBQESA-N
MW310.79 g/mol
LogP1.51
Rot. Bonds6

About (2S)-2-(4-chloropyrazol-1-yl)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]propanamide

(2S)-2-(4-chloropyrazol-1-yl)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]propanamide (PubChem CID 164642888) has the molecular formula C13H19ClN6O and a molecular weight of 310.79 g/mol. Its IUPAC name is (2S)-2-(4-chloropyrazol-1-yl)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(4-chloropyrazol-1-yl)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]propanamide
PubChem CID164642888
Molecular FormulaC13H19ClN6O
Molecular Weight310.79 g/mol
Exact Mass310.13
IUPAC Name(2S)-2-(4-chloropyrazol-1-yl)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]propanamide
SMILESCc1nc(C)n(CCCNC(=O)[C@H](C)n2cc(Cl)cn2)n1
InChIInChI=1S/C13H19ClN6O/c1-9(20-8-12(14)7-16-20)13(21)15-5-4-6-19-11(3)17-10(2)18-19/h7-9H,4-6H2,1-3H3,(H,15,21)/t9-/m0/s1
InChIKeyZSUOTQOXOXBJQV-VIFPVBQESA-N
XLogP1.51
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.79
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chloropyrazol-1-yl)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]propanamide?
The IUPAC name of (2S)-2-(4-chloropyrazol-1-yl)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]propanamide (CID 164642888) is (2S)-2-(4-chloropyrazol-1-yl)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]propanamide.
What is the SMILES notation for (2S)-2-(4-chloropyrazol-1-yl)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]propanamide?
The canonical SMILES for (2S)-2-(4-chloropyrazol-1-yl)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]propanamide is Cc1nc(C)n(CCCNC(=O)[C@H](C)n2cc(Cl)cn2)n1.
What is the InChIKey of (2S)-2-(4-chloropyrazol-1-yl)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]propanamide?
The InChIKey is ZSUOTQOXOXBJQV-VIFPVBQESA-N. The full InChI is InChI=1S/C13H19ClN6O/c1-9(20-8-12(14)7-16-20)13(21)15-5-4-6-19-11(3)17-10(2)18-19/h7-9H,4-6H2,1-3H3,(H,15,21)/t9-/m0/s1.
What are the key properties of (2S)-2-(4-chloropyrazol-1-yl)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]propanamide?
(2S)-2-(4-chloropyrazol-1-yl)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]propanamide has a molecular weight of 310.79 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chloropyrazol-1-yl)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]propanamide is sourced from PubChem (CID 164642888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).