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

C24H25N5O4 — CID 137049279

IUPACbenzyl 1-[5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carbonyl]pyrrolidine-2-carboxylate
SMILESCc1c(C(=O)N2CCCC2C(=O)OCc2ccccc2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIInChI=1S/C24H25N5O4/c1-15-18(13-25-29(15)24-26-19-10-5-9-17(19)21(30)27-24)22(31)28-12-6-11-20(28)23(32)33-14-16-7-3-2-4-8-16/h2-4,7-8,13,20H,5-6,9-12,14H2,1H3,(H,26,27,30)
InChIKeyLQERBZMFWWQHPR-UHFFFAOYSA-N
MW447.50 g/mol
LogP2.10
Rot. Bonds5

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

benzyl 1-[5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carbonyl]pyrrolidine-2-carboxylate (PubChem CID 137049279) has the molecular formula C24H25N5O4 and a molecular weight of 447.50 g/mol. Its IUPAC name is benzyl 1-[5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carbonyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl 1-[5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carbonyl]pyrrolidine-2-carboxylate
PubChem CID137049279
Molecular FormulaC24H25N5O4
Molecular Weight447.50 g/mol
Exact Mass447.19
IUPAC Namebenzyl 1-[5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carbonyl]pyrrolidine-2-carboxylate
SMILESCc1c(C(=O)N2CCCC2C(=O)OCc2ccccc2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIInChI=1S/C24H25N5O4/c1-15-18(13-25-29(15)24-26-19-10-5-9-17(19)21(30)27-24)22(31)28-12-6-11-20(28)23(32)33-14-16-7-3-2-4-8-16/h2-4,7-8,13,20H,5-6,9-12,14H2,1H3,(H,26,27,30)
InChIKeyLQERBZMFWWQHPR-UHFFFAOYSA-N
XLogP2.10
TPSA110.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-[5-Methyl-4-(3-phenoxypyrrolidine-1-carbonyl)pyrazol-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 137049096
2-[5-Methyl-4-[2-methyl-2-(4-methylphenyl)morpholine-4-carbonyl]pyrazol-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 137049141
Benzyl 2-methyl-4-[5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carbonyl]piperazine-1-carboxylate
CID 137049144
2-[4-(4-Methoxy-4-phenylpiperidine-1-carbonyl)-5-methylpyrazol-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 137049214
2-[5-Methyl-4-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)-6-azaspiro[2.5]octane-6-carbonyl]pyrazol-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 137049352
Ethyl 2-{2-[2-(3,5-dimethyl-1H-pyrazol-1-YL)-4-oxo-3H,4H,5H,6H,7H-cyclopenta[D]pyrimidin-3-YL]acetamido}benzoate
CID 41107067
ethyl 4-({[2-(3,5-dimethyl-1H-pyrazol-1-yl)-4-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[d]pyrimidin-3-yl]acetyl}amino)benzoate
CID 41107069
Benzyl 1-(1,5-dimethylpyrazole-4-carbonyl)pyrrolidine-2-carboxylate
CID 72043253
Ethyl 1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)-5-phenylpyrazole-4-carboxylate
CID 137049850
benzyl (2R)-1-[5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carbonyl]pyrrolidine-2-carboxylate
CID 137128043
ethyl 1-[5-[(3-methoxycarbonylphenyl)methyl]-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylate
CID 157022881
ethyl 1-[5-[(3S,5S)-1-benzoyl-5-methoxycarbonylpyrrolidin-3-yl]-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylate
CID 157022921

Frequently Asked Questions

What is the IUPAC name of benzyl 1-[5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carbonyl]pyrrolidine-2-carboxylate?
The IUPAC name of benzyl 1-[5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carbonyl]pyrrolidine-2-carboxylate (CID 137049279) is benzyl 1-[5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carbonyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl 1-[5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carbonyl]pyrrolidine-2-carboxylate?
The canonical SMILES for benzyl 1-[5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carbonyl]pyrrolidine-2-carboxylate is Cc1c(C(=O)N2CCCC2C(=O)OCc2ccccc2)cnn1-c1nc2c(c(=O)[nH]1)CCC2.
What is the InChIKey of benzyl 1-[5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carbonyl]pyrrolidine-2-carboxylate?
The InChIKey is LQERBZMFWWQHPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O4/c1-15-18(13-25-29(15)24-26-19-10-5-9-17(19)21(30)27-24)22(31)28-12-6-11-20(28)23(32)33-14-16-7-3-2-4-8-16/h2-4,7-8,13,20H,5-6,9-12,14H2,1H3,(H,26,27,30).
What are the key properties of benzyl 1-[5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carbonyl]pyrrolidine-2-carboxylate?
benzyl 1-[5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carbonyl]pyrrolidine-2-carboxylate has a molecular weight of 447.50 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-[5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carbonyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 137049279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).