2-cyclopropyl-6-[4-[1-methyl-6-oxo-4-(2-oxo-1-propyl-4-pyridinyl)-3-pyridinyl]pyrazol-1-yl]benzonitrile

C27H25N5O2 — CID 135355405

IUPAC2-cyclopropyl-6-[4-[1-methyl-6-oxo-4-(2-oxo-1-propyl-4-pyridinyl)-3-pyridinyl]pyrazol-1-yl]benzonitrile
SMILESCCCn1ccc(-c2cc(=O)n(C)cc2-c2cnn(-c3cccc(C4CC4)c3C#N)c2)cc1=O
InChIInChI=1S/C27H25N5O2/c1-3-10-31-11-9-19(12-27(31)34)22-13-26(33)30(2)17-24(22)20-15-29-32(16-20)25-6-4-5-21(18-7-8-18)23(25)14-28/h4-6,9,11-13,15-18H,3,7-8,10H2,1-2H3
InChIKeyWPWRCNQOQBJYRY-UHFFFAOYSA-N
MW451.53 g/mol
LogP4.23
Rot. Bonds6

About 2-cyclopropyl-6-[4-[1-methyl-6-oxo-4-(2-oxo-1-propyl-4-pyridinyl)-3-pyridinyl]pyrazol-1-yl]benzonitrile

2-cyclopropyl-6-[4-[1-methyl-6-oxo-4-(2-oxo-1-propyl-4-pyridinyl)-3-pyridinyl]pyrazol-1-yl]benzonitrile (PubChem CID 135355405) has the molecular formula C27H25N5O2 and a molecular weight of 451.53 g/mol. Its IUPAC name is 2-cyclopropyl-6-[4-[1-methyl-6-oxo-4-(2-oxo-1-propyl-4-pyridinyl)-3-pyridinyl]pyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name2-cyclopropyl-6-[4-[1-methyl-6-oxo-4-(2-oxo-1-propyl-4-pyridinyl)-3-pyridinyl]pyrazol-1-yl]benzonitrile
PubChem CID135355405
Molecular FormulaC27H25N5O2
Molecular Weight451.53 g/mol
Exact Mass451.20
IUPAC Name2-cyclopropyl-6-[4-[1-methyl-6-oxo-4-(2-oxo-1-propyl-4-pyridinyl)-3-pyridinyl]pyrazol-1-yl]benzonitrile
SMILESCCCn1ccc(-c2cc(=O)n(C)cc2-c2cnn(-c3cccc(C4CC4)c3C#N)c2)cc1=O
InChIInChI=1S/C27H25N5O2/c1-3-10-31-11-9-19(12-27(31)34)22-13-26(33)30(2)17-24(22)20-15-29-32(16-20)25-6-4-5-21(18-7-8-18)23(25)14-28/h4-6,9,11-13,15-18H,3,7-8,10H2,1-2H3
InChIKeyWPWRCNQOQBJYRY-UHFFFAOYSA-N
XLogP4.23
TPSA85.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-6-[4-[1-methyl-6-oxo-4-(2-oxo-1-propyl-4-pyridinyl)-3-pyridinyl]pyrazol-1-yl]benzonitrile?
The IUPAC name of 2-cyclopropyl-6-[4-[1-methyl-6-oxo-4-(2-oxo-1-propyl-4-pyridinyl)-3-pyridinyl]pyrazol-1-yl]benzonitrile (CID 135355405) is 2-cyclopropyl-6-[4-[1-methyl-6-oxo-4-(2-oxo-1-propyl-4-pyridinyl)-3-pyridinyl]pyrazol-1-yl]benzonitrile.
What is the SMILES notation for 2-cyclopropyl-6-[4-[1-methyl-6-oxo-4-(2-oxo-1-propyl-4-pyridinyl)-3-pyridinyl]pyrazol-1-yl]benzonitrile?
The canonical SMILES for 2-cyclopropyl-6-[4-[1-methyl-6-oxo-4-(2-oxo-1-propyl-4-pyridinyl)-3-pyridinyl]pyrazol-1-yl]benzonitrile is CCCn1ccc(-c2cc(=O)n(C)cc2-c2cnn(-c3cccc(C4CC4)c3C#N)c2)cc1=O.
What is the InChIKey of 2-cyclopropyl-6-[4-[1-methyl-6-oxo-4-(2-oxo-1-propyl-4-pyridinyl)-3-pyridinyl]pyrazol-1-yl]benzonitrile?
The InChIKey is WPWRCNQOQBJYRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O2/c1-3-10-31-11-9-19(12-27(31)34)22-13-26(33)30(2)17-24(22)20-15-29-32(16-20)25-6-4-5-21(18-7-8-18)23(25)14-28/h4-6,9,11-13,15-18H,3,7-8,10H2,1-2H3.
What are the key properties of 2-cyclopropyl-6-[4-[1-methyl-6-oxo-4-(2-oxo-1-propyl-4-pyridinyl)-3-pyridinyl]pyrazol-1-yl]benzonitrile?
2-cyclopropyl-6-[4-[1-methyl-6-oxo-4-(2-oxo-1-propyl-4-pyridinyl)-3-pyridinyl]pyrazol-1-yl]benzonitrile has a molecular weight of 451.53 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-6-[4-[1-methyl-6-oxo-4-(2-oxo-1-propyl-4-pyridinyl)-3-pyridinyl]pyrazol-1-yl]benzonitrile is sourced from PubChem (CID 135355405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).