3-(4-chlorophenyl)-2-(methoxymethyl)-5-[(3S)-5-oxopyrrolidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one

C18H17ClN4O3 — CID 31160716

IUPAC3-(4-chlorophenyl)-2-(methoxymethyl)-5-[(3S)-5-oxopyrrolidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCOCc1[nH]n2c(=O)cc([C@@H]3CNC(=O)C3)nc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C18H17ClN4O3/c1-26-9-14-17(10-2-4-12(19)5-3-10)18-21-13(7-16(25)23(18)22-14)11-6-15(24)20-8-11/h2-5,7,11,22H,6,8-9H2,1H3,(H,20,24)/t11-/m0/s1
InChIKeyMOLFXDKYILLGCD-NSHDSACASA-N
MW372.81 g/mol
LogP2.09
Rot. Bonds4

About 3-(4-chlorophenyl)-2-(methoxymethyl)-5-[(3S)-5-oxopyrrolidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one

3-(4-chlorophenyl)-2-(methoxymethyl)-5-[(3S)-5-oxopyrrolidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 31160716) has the molecular formula C18H17ClN4O3 and a molecular weight of 372.81 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-(methoxymethyl)-5-[(3S)-5-oxopyrrolidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-(methoxymethyl)-5-[(3S)-5-oxopyrrolidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID31160716
Molecular FormulaC18H17ClN4O3
Molecular Weight372.81 g/mol
Exact Mass372.10
IUPAC Name3-(4-chlorophenyl)-2-(methoxymethyl)-5-[(3S)-5-oxopyrrolidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCOCc1[nH]n2c(=O)cc([C@@H]3CNC(=O)C3)nc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C18H17ClN4O3/c1-26-9-14-17(10-2-4-12(19)5-3-10)18-21-13(7-16(25)23(18)22-14)11-6-15(24)20-8-11/h2-5,7,11,22H,6,8-9H2,1H3,(H,20,24)/t11-/m0/s1
InChIKeyMOLFXDKYILLGCD-NSHDSACASA-N
XLogP2.09
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.81
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-(methoxymethyl)-5-[(3S)-5-oxopyrrolidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 3-(4-chlorophenyl)-2-(methoxymethyl)-5-[(3S)-5-oxopyrrolidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 31160716) is 3-(4-chlorophenyl)-2-(methoxymethyl)-5-[(3S)-5-oxopyrrolidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 3-(4-chlorophenyl)-2-(methoxymethyl)-5-[(3S)-5-oxopyrrolidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 3-(4-chlorophenyl)-2-(methoxymethyl)-5-[(3S)-5-oxopyrrolidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one is COCc1[nH]n2c(=O)cc([C@@H]3CNC(=O)C3)nc2c1-c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-2-(methoxymethyl)-5-[(3S)-5-oxopyrrolidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is MOLFXDKYILLGCD-NSHDSACASA-N. The full InChI is InChI=1S/C18H17ClN4O3/c1-26-9-14-17(10-2-4-12(19)5-3-10)18-21-13(7-16(25)23(18)22-14)11-6-15(24)20-8-11/h2-5,7,11,22H,6,8-9H2,1H3,(H,20,24)/t11-/m0/s1.
What are the key properties of 3-(4-chlorophenyl)-2-(methoxymethyl)-5-[(3S)-5-oxopyrrolidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
3-(4-chlorophenyl)-2-(methoxymethyl)-5-[(3S)-5-oxopyrrolidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 372.81 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2-(methoxymethyl)-5-[(3S)-5-oxopyrrolidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 31160716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).