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

C24H24N6O2 — CID 137049167

IUPAC1-[5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carbonyl]-4-phenylpiperidine-4-carbonitrile
SMILESCc1c(C(=O)N2CCC(C#N)(c3ccccc3)CC2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIInChI=1S/C24H24N6O2/c1-16-19(14-26-30(16)23-27-20-9-5-8-18(20)21(31)28-23)22(32)29-12-10-24(15-25,11-13-29)17-6-3-2-4-7-17/h2-4,6-7,14H,5,8-13H2,1H3,(H,27,28,31)
InChIKeyVDOHXQLTTWURAD-UHFFFAOYSA-N
MW428.50 g/mol
LogP2.45
Rot. Bonds3

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

1-[5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carbonyl]-4-phenylpiperidine-4-carbonitrile (PubChem CID 137049167) has the molecular formula C24H24N6O2 and a molecular weight of 428.50 g/mol. Its IUPAC name is 1-[5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carbonyl]-4-phenylpiperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carbonyl]-4-phenylpiperidine-4-carbonitrile
PubChem CID137049167
Molecular FormulaC24H24N6O2
Molecular Weight428.50 g/mol
Exact Mass428.20
IUPAC Name1-[5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carbonyl]-4-phenylpiperidine-4-carbonitrile
SMILESCc1c(C(=O)N2CCC(C#N)(c3ccccc3)CC2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIInChI=1S/C24H24N6O2/c1-16-19(14-26-30(16)23-27-20-9-5-8-18(20)21(31)28-23)22(32)29-12-10-24(15-25,11-13-29)17-6-3-2-4-7-17/h2-4,6-7,14H,5,8-13H2,1H3,(H,27,28,31)
InChIKeyVDOHXQLTTWURAD-UHFFFAOYSA-N
XLogP2.45
TPSA107.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

N-(4-fluorobenzyl)-5-methyl-1-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)-1H-pyrazole-4-carboxamide
CID 136081191
2-Ethyl-2-[1-[5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]butanenitrile
CID 137049259
1-[1-(4-Oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carbonyl]-4-phenylpiperidine-4-carbonitrile
CID 137049300
1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-4-pyridin-2-ylpiperidine-4-carbonitrile
CID 137049709
5-chloro-2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-methylpyrazol-1-yl]-1H-pyrimidin-6-one
CID 126750701
1-[5-methyl-1-(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)pyrazole-4-carbonyl]-4-phenylpiperidine-4-carbonitrile
CID 126750730
N-(4-fluorophenethyl)-5-methyl-1-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)-1H-pyrazole-4-carboxamide
CID 136035914
6-methyl-2-(5-methyl-4-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1H-pyrazol-1-yl)pyrimidin-4(3H)-one
CID 136035915
2-(4-(indoline-1-carbonyl)-5-methyl-1H-pyrazol-1-yl)-6-methylpyrimidin-4(3H)-one
CID 136035918
1-(4-ethyl-6-oxo-1,6-dihydropyrimidin-2-yl)-5-methyl-N-phenethyl-1H-pyrazole-4-carboxamide
CID 136035920
2-[5-Methyl-4-(4-phenylpiperazine-1-carbonyl)pyrazol-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 137049032
2-[5-methyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-7-carbonitrile
CID 137049033

Frequently Asked Questions

What is the IUPAC name of 1-[5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carbonyl]-4-phenylpiperidine-4-carbonitrile?
The IUPAC name of 1-[5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carbonyl]-4-phenylpiperidine-4-carbonitrile (CID 137049167) is 1-[5-methyl-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-[5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carbonyl]-4-phenylpiperidine-4-carbonitrile?
The canonical SMILES for 1-[5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carbonyl]-4-phenylpiperidine-4-carbonitrile is Cc1c(C(=O)N2CCC(C#N)(c3ccccc3)CC2)cnn1-c1nc2c(c(=O)[nH]1)CCC2.
What is the InChIKey of 1-[5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carbonyl]-4-phenylpiperidine-4-carbonitrile?
The InChIKey is VDOHXQLTTWURAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O2/c1-16-19(14-26-30(16)23-27-20-9-5-8-18(20)21(31)28-23)22(32)29-12-10-24(15-25,11-13-29)17-6-3-2-4-7-17/h2-4,6-7,14H,5,8-13H2,1H3,(H,27,28,31).
What are the key properties of 1-[5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carbonyl]-4-phenylpiperidine-4-carbonitrile?
1-[5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carbonyl]-4-phenylpiperidine-4-carbonitrile has a molecular weight of 428.50 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carbonyl]-4-phenylpiperidine-4-carbonitrile is sourced from PubChem (CID 137049167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).