2-[5-methyl-4-(3-phenylazetidine-1-carbonyl)pyrazol-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one

C21H21N5O2 — CID 137049129

IUPAC2-[5-methyl-4-(3-phenylazetidine-1-carbonyl)pyrazol-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
SMILESCc1c(C(=O)N2CC(c3ccccc3)C2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIInChI=1S/C21H21N5O2/c1-13-17(20(28)25-11-15(12-25)14-6-3-2-4-7-14)10-22-26(13)21-23-18-9-5-8-16(18)19(27)24-21/h2-4,6-7,10,15H,5,8-9,11-12H2,1H3,(H,23,24,27)
InChIKeyCULBEHPKBQEUGD-UHFFFAOYSA-N
MW375.43 g/mol
LogP1.99
Rot. Bonds3

About 2-[5-methyl-4-(3-phenylazetidine-1-carbonyl)pyrazol-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one

2-[5-methyl-4-(3-phenylazetidine-1-carbonyl)pyrazol-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one (PubChem CID 137049129) has the molecular formula C21H21N5O2 and a molecular weight of 375.43 g/mol. Its IUPAC name is 2-[5-methyl-4-(3-phenylazetidine-1-carbonyl)pyrazol-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[5-methyl-4-(3-phenylazetidine-1-carbonyl)pyrazol-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
PubChem CID137049129
Molecular FormulaC21H21N5O2
Molecular Weight375.43 g/mol
Exact Mass375.17
IUPAC Name2-[5-methyl-4-(3-phenylazetidine-1-carbonyl)pyrazol-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
SMILESCc1c(C(=O)N2CC(c3ccccc3)C2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIInChI=1S/C21H21N5O2/c1-13-17(20(28)25-11-15(12-25)14-6-3-2-4-7-14)10-22-26(13)21-23-18-9-5-8-16(18)19(27)24-21/h2-4,6-7,10,15H,5,8-9,11-12H2,1H3,(H,23,24,27)
InChIKeyCULBEHPKBQEUGD-UHFFFAOYSA-N
XLogP1.99
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-4-(3-phenylazetidine-1-carbonyl)pyrazol-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The IUPAC name of 2-[5-methyl-4-(3-phenylazetidine-1-carbonyl)pyrazol-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one (CID 137049129) is 2-[5-methyl-4-(3-phenylazetidine-1-carbonyl)pyrazol-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one.
What is the SMILES notation for 2-[5-methyl-4-(3-phenylazetidine-1-carbonyl)pyrazol-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The canonical SMILES for 2-[5-methyl-4-(3-phenylazetidine-1-carbonyl)pyrazol-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one is Cc1c(C(=O)N2CC(c3ccccc3)C2)cnn1-c1nc2c(c(=O)[nH]1)CCC2.
What is the InChIKey of 2-[5-methyl-4-(3-phenylazetidine-1-carbonyl)pyrazol-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The InChIKey is CULBEHPKBQEUGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2/c1-13-17(20(28)25-11-15(12-25)14-6-3-2-4-7-14)10-22-26(13)21-23-18-9-5-8-16(18)19(27)24-21/h2-4,6-7,10,15H,5,8-9,11-12H2,1H3,(H,23,24,27).
What are the key properties of 2-[5-methyl-4-(3-phenylazetidine-1-carbonyl)pyrazol-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
2-[5-methyl-4-(3-phenylazetidine-1-carbonyl)pyrazol-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one has a molecular weight of 375.43 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-4-(3-phenylazetidine-1-carbonyl)pyrazol-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one is sourced from PubChem (CID 137049129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).