1-[1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carbonyl]-4-phenylpiperidine-4-carbonitrile

C23H22N6O2 — CID 137049300

IUPAC1-[1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carbonyl]-4-phenylpiperidine-4-carbonitrile
SMILESN#CC1(c2ccccc2)CCN(C(=O)c2cnn(-c3nc4c(c(=O)[nH]3)CCC4)c2)CC1
InChIInChI=1S/C23H22N6O2/c24-15-23(17-5-2-1-3-6-17)9-11-28(12-10-23)21(31)16-13-25-29(14-16)22-26-19-8-4-7-18(19)20(30)27-22/h1-3,5-6,13-14H,4,7-12H2,(H,26,27,30)
InChIKeyNKGJGVYTQADDEB-UHFFFAOYSA-N
MW414.47 g/mol
LogP2.14
Rot. Bonds3

About 1-[1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carbonyl]-4-phenylpiperidine-4-carbonitrile

1-[1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carbonyl]-4-phenylpiperidine-4-carbonitrile (PubChem CID 137049300) has the molecular formula C23H22N6O2 and a molecular weight of 414.47 g/mol. Its IUPAC name is 1-[1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carbonyl]-4-phenylpiperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carbonyl]-4-phenylpiperidine-4-carbonitrile
PubChem CID137049300
Molecular FormulaC23H22N6O2
Molecular Weight414.47 g/mol
Exact Mass414.18
IUPAC Name1-[1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carbonyl]-4-phenylpiperidine-4-carbonitrile
SMILESN#CC1(c2ccccc2)CCN(C(=O)c2cnn(-c3nc4c(c(=O)[nH]3)CCC4)c2)CC1
InChIInChI=1S/C23H22N6O2/c24-15-23(17-5-2-1-3-6-17)9-11-28(12-10-23)21(31)16-13-25-29(14-16)22-26-19-8-4-7-18(19)20(30)27-22/h1-3,5-6,13-14H,4,7-12H2,(H,26,27,30)
InChIKeyNKGJGVYTQADDEB-UHFFFAOYSA-N
XLogP2.14
TPSA107.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carbonyl]-4-phenylpiperidine-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carbonyl]-4-phenylpiperidine-4-carbonitrile?
The IUPAC name of 1-[1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carbonyl]-4-phenylpiperidine-4-carbonitrile (CID 137049300) is 1-[1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carbonyl]-4-phenylpiperidine-4-carbonitrile.
What is the SMILES notation for 1-[1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carbonyl]-4-phenylpiperidine-4-carbonitrile?
The canonical SMILES for 1-[1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carbonyl]-4-phenylpiperidine-4-carbonitrile is N#CC1(c2ccccc2)CCN(C(=O)c2cnn(-c3nc4c(c(=O)[nH]3)CCC4)c2)CC1.
What is the InChIKey of 1-[1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carbonyl]-4-phenylpiperidine-4-carbonitrile?
The InChIKey is NKGJGVYTQADDEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O2/c24-15-23(17-5-2-1-3-6-17)9-11-28(12-10-23)21(31)16-13-25-29(14-16)22-26-19-8-4-7-18(19)20(30)27-22/h1-3,5-6,13-14H,4,7-12H2,(H,26,27,30).
What are the key properties of 1-[1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carbonyl]-4-phenylpiperidine-4-carbonitrile?
1-[1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carbonyl]-4-phenylpiperidine-4-carbonitrile has a molecular weight of 414.47 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carbonyl]-4-phenylpiperidine-4-carbonitrile is sourced from PubChem (CID 137049300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).