4-cyano-3-(4-cyanophenyl)-N-cyclopropyl-1-propan-2-ylpyrazole-5-carboxamide

C18H17N5O — CID 45111596

IUPAC4-cyano-3-(4-cyanophenyl)-N-cyclopropyl-1-propan-2-ylpyrazole-5-carboxamide
SMILESCC(C)n1nc(-c2ccc(C#N)cc2)c(C#N)c1C(=O)NC1CC1
InChIInChI=1S/C18H17N5O/c1-11(2)23-17(18(24)21-14-7-8-14)15(10-20)16(22-23)13-5-3-12(9-19)4-6-13/h3-6,11,14H,7-8H2,1-2H3,(H,21,24)
InChIKeyYEWVTHULFRGMBO-UHFFFAOYSA-N
MW319.37 g/mol
LogP2.77
Rot. Bonds4

About 4-cyano-3-(4-cyanophenyl)-N-cyclopropyl-1-propan-2-ylpyrazole-5-carboxamide

4-cyano-3-(4-cyanophenyl)-N-cyclopropyl-1-propan-2-ylpyrazole-5-carboxamide (PubChem CID 45111596) has the molecular formula C18H17N5O and a molecular weight of 319.37 g/mol. Its IUPAC name is 4-cyano-3-(4-cyanophenyl)-N-cyclopropyl-1-propan-2-ylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-cyano-3-(4-cyanophenyl)-N-cyclopropyl-1-propan-2-ylpyrazole-5-carboxamide
PubChem CID45111596
Molecular FormulaC18H17N5O
Molecular Weight319.37 g/mol
Exact Mass319.14
IUPAC Name4-cyano-3-(4-cyanophenyl)-N-cyclopropyl-1-propan-2-ylpyrazole-5-carboxamide
SMILESCC(C)n1nc(-c2ccc(C#N)cc2)c(C#N)c1C(=O)NC1CC1
InChIInChI=1S/C18H17N5O/c1-11(2)23-17(18(24)21-14-7-8-14)15(10-20)16(22-23)13-5-3-12(9-19)4-6-13/h3-6,11,14H,7-8H2,1-2H3,(H,21,24)
InChIKeyYEWVTHULFRGMBO-UHFFFAOYSA-N
XLogP2.77
TPSA94.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-3-(4-cyanophenyl)-N-cyclopropyl-1-propan-2-ylpyrazole-5-carboxamide?
The IUPAC name of 4-cyano-3-(4-cyanophenyl)-N-cyclopropyl-1-propan-2-ylpyrazole-5-carboxamide (CID 45111596) is 4-cyano-3-(4-cyanophenyl)-N-cyclopropyl-1-propan-2-ylpyrazole-5-carboxamide.
What is the SMILES notation for 4-cyano-3-(4-cyanophenyl)-N-cyclopropyl-1-propan-2-ylpyrazole-5-carboxamide?
The canonical SMILES for 4-cyano-3-(4-cyanophenyl)-N-cyclopropyl-1-propan-2-ylpyrazole-5-carboxamide is CC(C)n1nc(-c2ccc(C#N)cc2)c(C#N)c1C(=O)NC1CC1.
What is the InChIKey of 4-cyano-3-(4-cyanophenyl)-N-cyclopropyl-1-propan-2-ylpyrazole-5-carboxamide?
The InChIKey is YEWVTHULFRGMBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O/c1-11(2)23-17(18(24)21-14-7-8-14)15(10-20)16(22-23)13-5-3-12(9-19)4-6-13/h3-6,11,14H,7-8H2,1-2H3,(H,21,24).
What are the key properties of 4-cyano-3-(4-cyanophenyl)-N-cyclopropyl-1-propan-2-ylpyrazole-5-carboxamide?
4-cyano-3-(4-cyanophenyl)-N-cyclopropyl-1-propan-2-ylpyrazole-5-carboxamide has a molecular weight of 319.37 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-3-(4-cyanophenyl)-N-cyclopropyl-1-propan-2-ylpyrazole-5-carboxamide is sourced from PubChem (CID 45111596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).