1-(3-chlorophenyl)-N-(3-ethynylphenyl)-5-propan-2-ylpyrazole-4-carboxamide

C21H18ClN3O — CID 31812512

IUPAC1-(3-chlorophenyl)-N-(3-ethynylphenyl)-5-propan-2-ylpyrazole-4-carboxamide
SMILESC#Cc1cccc(NC(=O)c2cnn(-c3cccc(Cl)c3)c2C(C)C)c1
InChIInChI=1S/C21H18ClN3O/c1-4-15-7-5-9-17(11-15)24-21(26)19-13-23-25(20(19)14(2)3)18-10-6-8-16(22)12-18/h1,5-14H,2-3H3,(H,24,26)
InChIKeyXDFPMDFFEHGMQD-UHFFFAOYSA-N
MW363.85 g/mol
LogP4.88
Rot. Bonds4

About 1-(3-chlorophenyl)-N-(3-ethynylphenyl)-5-propan-2-ylpyrazole-4-carboxamide

1-(3-chlorophenyl)-N-(3-ethynylphenyl)-5-propan-2-ylpyrazole-4-carboxamide (PubChem CID 31812512) has the molecular formula C21H18ClN3O and a molecular weight of 363.85 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-N-(3-ethynylphenyl)-5-propan-2-ylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(3-chlorophenyl)-N-(3-ethynylphenyl)-5-propan-2-ylpyrazole-4-carboxamide
PubChem CID31812512
Molecular FormulaC21H18ClN3O
Molecular Weight363.85 g/mol
Exact Mass363.11
IUPAC Name1-(3-chlorophenyl)-N-(3-ethynylphenyl)-5-propan-2-ylpyrazole-4-carboxamide
SMILESC#Cc1cccc(NC(=O)c2cnn(-c3cccc(Cl)c3)c2C(C)C)c1
InChIInChI=1S/C21H18ClN3O/c1-4-15-7-5-9-17(11-15)24-21(26)19-13-23-25(20(19)14(2)3)18-10-6-8-16(22)12-18/h1,5-14H,2-3H3,(H,24,26)
InChIKeyXDFPMDFFEHGMQD-UHFFFAOYSA-N
XLogP4.88
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.85
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chlorophenyl)-N-(2-methyl-4-pyridinyl)-5-propan-2-ylpyrazole-4-carboxamide
CID 112816075
1-(3-chlorophenyl)-N-[3-[(2-methoxyacetyl)amino]phenyl]-5-propan-2-ylpyrazole-4-carboxamide
CID 37438164
1-(3-chlorophenyl)-N-methoxy-5-propan-2-ylpyrazole-4-carboxamide
CID 30838865
N-(3-chlorophenyl)-1-methyl-5-propan-2-ylpyrazole-4-carboxamide
CID 123777570
N-[4-(2-amino-2-oxoethyl)phenyl]-1-(3-chlorophenyl)-5-propan-2-ylpyrazole-4-carboxamide
CID 31862135
N-[1-(3-acetamidophenyl)ethyl]-1-(3-chlorophenyl)-5-propan-2-ylpyrazole-4-carboxamide
CID 46581987
N-[(3-acetamidophenyl)methyl]-1-(3-chlorophenyl)-5-propan-2-ylpyrazole-4-carboxamide
CID 39575068
N-[3-(carbamoylamino)phenyl]-1-(4-chlorophenyl)-5-propan-2-ylpyrazole-4-carboxamide
CID 31814455
1-(3-chlorophenyl)-5-propan-2-yl-N-pyridin-2-ylpyrazole-4-carboxamide
CID 30889196
1-(3-chlorophenyl)-N-(2-methyl-1,3-benzoxazol-5-yl)-5-propan-2-ylpyrazole-4-carboxamide
CID 39677997
N-[3-chloro-4-(2-methoxyethylcarbamoyl)phenyl]-1-(3-chlorophenyl)-5-propan-2-ylpyrazole-4-carboxamide
CID 55877770
1-(3-chlorophenyl)-N-(2,4-difluorophenyl)-5-propan-2-ylpyrazole-4-carboxamide
CID 55576681

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-N-(3-ethynylphenyl)-5-propan-2-ylpyrazole-4-carboxamide?
The IUPAC name of 1-(3-chlorophenyl)-N-(3-ethynylphenyl)-5-propan-2-ylpyrazole-4-carboxamide (CID 31812512) is 1-(3-chlorophenyl)-N-(3-ethynylphenyl)-5-propan-2-ylpyrazole-4-carboxamide.
What is the SMILES notation for 1-(3-chlorophenyl)-N-(3-ethynylphenyl)-5-propan-2-ylpyrazole-4-carboxamide?
The canonical SMILES for 1-(3-chlorophenyl)-N-(3-ethynylphenyl)-5-propan-2-ylpyrazole-4-carboxamide is C#Cc1cccc(NC(=O)c2cnn(-c3cccc(Cl)c3)c2C(C)C)c1.
What is the InChIKey of 1-(3-chlorophenyl)-N-(3-ethynylphenyl)-5-propan-2-ylpyrazole-4-carboxamide?
The InChIKey is XDFPMDFFEHGMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O/c1-4-15-7-5-9-17(11-15)24-21(26)19-13-23-25(20(19)14(2)3)18-10-6-8-16(22)12-18/h1,5-14H,2-3H3,(H,24,26).
What are the key properties of 1-(3-chlorophenyl)-N-(3-ethynylphenyl)-5-propan-2-ylpyrazole-4-carboxamide?
1-(3-chlorophenyl)-N-(3-ethynylphenyl)-5-propan-2-ylpyrazole-4-carboxamide has a molecular weight of 363.85 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-N-(3-ethynylphenyl)-5-propan-2-ylpyrazole-4-carboxamide is sourced from PubChem (CID 31812512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).