1-(3-chlorophenyl)-N-(2-methyl-1,3-benzoxazol-5-yl)-5-propan-2-ylpyrazole-4-carboxamide

C21H19ClN4O2 — CID 39677997

IUPAC1-(3-chlorophenyl)-N-(2-methyl-1,3-benzoxazol-5-yl)-5-propan-2-ylpyrazole-4-carboxamide
SMILESCc1nc2cc(NC(=O)c3cnn(-c4cccc(Cl)c4)c3C(C)C)ccc2o1
InChIInChI=1S/C21H19ClN4O2/c1-12(2)20-17(11-23-26(20)16-6-4-5-14(22)9-16)21(27)25-15-7-8-19-18(10-15)24-13(3)28-19/h4-12H,1-3H3,(H,25,27)
InChIKeyJMWGLOZYIUELCM-UHFFFAOYSA-N
MW394.86 g/mol
LogP5.35
Rot. Bonds4

About 1-(3-chlorophenyl)-N-(2-methyl-1,3-benzoxazol-5-yl)-5-propan-2-ylpyrazole-4-carboxamide

1-(3-chlorophenyl)-N-(2-methyl-1,3-benzoxazol-5-yl)-5-propan-2-ylpyrazole-4-carboxamide (PubChem CID 39677997) has the molecular formula C21H19ClN4O2 and a molecular weight of 394.86 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-N-(2-methyl-1,3-benzoxazol-5-yl)-5-propan-2-ylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(3-chlorophenyl)-N-(2-methyl-1,3-benzoxazol-5-yl)-5-propan-2-ylpyrazole-4-carboxamide
PubChem CID39677997
Molecular FormulaC21H19ClN4O2
Molecular Weight394.86 g/mol
Exact Mass394.12
IUPAC Name1-(3-chlorophenyl)-N-(2-methyl-1,3-benzoxazol-5-yl)-5-propan-2-ylpyrazole-4-carboxamide
SMILESCc1nc2cc(NC(=O)c3cnn(-c4cccc(Cl)c4)c3C(C)C)ccc2o1
InChIInChI=1S/C21H19ClN4O2/c1-12(2)20-17(11-23-26(20)16-6-4-5-14(22)9-16)21(27)25-15-7-8-19-18(10-15)24-13(3)28-19/h4-12H,1-3H3,(H,25,27)
InChIKeyJMWGLOZYIUELCM-UHFFFAOYSA-N
XLogP5.35
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.86
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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4-chloro-N-(2-methyl-1,3-benzoxazol-5-yl)pyridine-3-carboxamide
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1-(3-chlorophenyl)-N-methoxy-5-propan-2-ylpyrazole-4-carboxamide
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6-chloro-2-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)quinoline-3-carboxamide
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N-(3-benzamido-2-methylphenyl)-1-(3-chlorophenyl)-5-propan-2-ylpyrazole-4-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-N-(2-methyl-1,3-benzoxazol-5-yl)-5-propan-2-ylpyrazole-4-carboxamide?
The IUPAC name of 1-(3-chlorophenyl)-N-(2-methyl-1,3-benzoxazol-5-yl)-5-propan-2-ylpyrazole-4-carboxamide (CID 39677997) is 1-(3-chlorophenyl)-N-(2-methyl-1,3-benzoxazol-5-yl)-5-propan-2-ylpyrazole-4-carboxamide.
What is the SMILES notation for 1-(3-chlorophenyl)-N-(2-methyl-1,3-benzoxazol-5-yl)-5-propan-2-ylpyrazole-4-carboxamide?
The canonical SMILES for 1-(3-chlorophenyl)-N-(2-methyl-1,3-benzoxazol-5-yl)-5-propan-2-ylpyrazole-4-carboxamide is Cc1nc2cc(NC(=O)c3cnn(-c4cccc(Cl)c4)c3C(C)C)ccc2o1.
What is the InChIKey of 1-(3-chlorophenyl)-N-(2-methyl-1,3-benzoxazol-5-yl)-5-propan-2-ylpyrazole-4-carboxamide?
The InChIKey is JMWGLOZYIUELCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O2/c1-12(2)20-17(11-23-26(20)16-6-4-5-14(22)9-16)21(27)25-15-7-8-19-18(10-15)24-13(3)28-19/h4-12H,1-3H3,(H,25,27).
What are the key properties of 1-(3-chlorophenyl)-N-(2-methyl-1,3-benzoxazol-5-yl)-5-propan-2-ylpyrazole-4-carboxamide?
1-(3-chlorophenyl)-N-(2-methyl-1,3-benzoxazol-5-yl)-5-propan-2-ylpyrazole-4-carboxamide has a molecular weight of 394.86 g/mol, XLogP of 5.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-N-(2-methyl-1,3-benzoxazol-5-yl)-5-propan-2-ylpyrazole-4-carboxamide is sourced from PubChem (CID 39677997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).