(4R)-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-5-oxo-1-phenyl-3-propan-2-yl-4H-pyrazole-4-carboxamide

C18H22N6O2 — CID 99701345

IUPAC(4R)-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-5-oxo-1-phenyl-3-propan-2-yl-4H-pyrazole-4-carboxamide
SMILESCC(C)C1=NN(c2ccccc2)C(=O)[C@H]1C(=O)N[C@H](C)c1nncn1C
InChIInChI=1S/C18H22N6O2/c1-11(2)15-14(17(25)20-12(3)16-21-19-10-23(16)4)18(26)24(22-15)13-8-6-5-7-9-13/h5-12,14H,1-4H3,(H,20,25)/t12-,14-/m1/s1
InChIKeyBWQCCZDDQWROBA-TZMCWYRMSA-N
MW354.41 g/mol
LogP1.67
Rot. Bonds5

About (4R)-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-5-oxo-1-phenyl-3-propan-2-yl-4H-pyrazole-4-carboxamide

(4R)-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-5-oxo-1-phenyl-3-propan-2-yl-4H-pyrazole-4-carboxamide (PubChem CID 99701345) has the molecular formula C18H22N6O2 and a molecular weight of 354.41 g/mol. Its IUPAC name is (4R)-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-5-oxo-1-phenyl-3-propan-2-yl-4H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name(4R)-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-5-oxo-1-phenyl-3-propan-2-yl-4H-pyrazole-4-carboxamide
PubChem CID99701345
Molecular FormulaC18H22N6O2
Molecular Weight354.41 g/mol
Exact Mass354.18
IUPAC Name(4R)-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-5-oxo-1-phenyl-3-propan-2-yl-4H-pyrazole-4-carboxamide
SMILESCC(C)C1=NN(c2ccccc2)C(=O)[C@H]1C(=O)N[C@H](C)c1nncn1C
InChIInChI=1S/C18H22N6O2/c1-11(2)15-14(17(25)20-12(3)16-21-19-10-23(16)4)18(26)24(22-15)13-8-6-5-7-9-13/h5-12,14H,1-4H3,(H,20,25)/t12-,14-/m1/s1
InChIKeyBWQCCZDDQWROBA-TZMCWYRMSA-N
XLogP1.67
TPSA92.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (4R)-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-5-oxo-1-phenyl-3-propan-2-yl-4H-pyrazole-4-carboxamide with MolForge

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Related Compounds

US11059809, Example 3
CID 137367609
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N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]cyclohexanecarboxamide
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N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-phenylpiperazine-1-carboxamide
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CID 53514636
4-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidine-1,4-dicarboxamide
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2-[5-[1-(acetylamino)butyl]-1-(2,4-difluorophenyl)-1H-1,2,4-triazol-3-yl]acetamide
CID 72889459
1-methyl-2-oxo-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidine-4-carboxamide
CID 75461103
3-(3-{4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}-3-oxopropyl)quinoxalin-2-ol
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Frequently Asked Questions

What is the IUPAC name of (4R)-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-5-oxo-1-phenyl-3-propan-2-yl-4H-pyrazole-4-carboxamide?
The IUPAC name of (4R)-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-5-oxo-1-phenyl-3-propan-2-yl-4H-pyrazole-4-carboxamide (CID 99701345) is (4R)-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-5-oxo-1-phenyl-3-propan-2-yl-4H-pyrazole-4-carboxamide.
What is the SMILES notation for (4R)-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-5-oxo-1-phenyl-3-propan-2-yl-4H-pyrazole-4-carboxamide?
The canonical SMILES for (4R)-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-5-oxo-1-phenyl-3-propan-2-yl-4H-pyrazole-4-carboxamide is CC(C)C1=NN(c2ccccc2)C(=O)[C@H]1C(=O)N[C@H](C)c1nncn1C.
What is the InChIKey of (4R)-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-5-oxo-1-phenyl-3-propan-2-yl-4H-pyrazole-4-carboxamide?
The InChIKey is BWQCCZDDQWROBA-TZMCWYRMSA-N. The full InChI is InChI=1S/C18H22N6O2/c1-11(2)15-14(17(25)20-12(3)16-21-19-10-23(16)4)18(26)24(22-15)13-8-6-5-7-9-13/h5-12,14H,1-4H3,(H,20,25)/t12-,14-/m1/s1.
What are the key properties of (4R)-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-5-oxo-1-phenyl-3-propan-2-yl-4H-pyrazole-4-carboxamide?
(4R)-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-5-oxo-1-phenyl-3-propan-2-yl-4H-pyrazole-4-carboxamide has a molecular weight of 354.41 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-5-oxo-1-phenyl-3-propan-2-yl-4H-pyrazole-4-carboxamide is sourced from PubChem (CID 99701345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).