7-N-[(3-chloro-4-methylphenyl)methyl]-3-fluoro-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C24H18ClFN6O4 — CID 59462951

IUPAC7-N-[(3-chloro-4-methylphenyl)methyl]-3-fluoro-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCc1ccc(CNC(=O)c2cc(C(=O)NCc3ccc4oc(=O)[nH]c4c3)nc3c(F)cnn23)cc1Cl
InChIInChI=1S/C24H18ClFN6O4/c1-12-2-3-13(6-15(12)25)9-28-23(34)19-8-18(30-21-16(26)11-29-32(19)21)22(33)27-10-14-4-5-20-17(7-14)31-24(35)36-20/h2-8,11H,9-10H2,1H3,(H,27,33)(H,28,34)(H,31,35)
InChIKeySSVCMSCLJQIEIQ-UHFFFAOYSA-N
MW508.90 g/mol
LogP3.12
Rot. Bonds6

About 7-N-[(3-chloro-4-methylphenyl)methyl]-3-fluoro-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

7-N-[(3-chloro-4-methylphenyl)methyl]-3-fluoro-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 59462951) has the molecular formula C24H18ClFN6O4 and a molecular weight of 508.90 g/mol. Its IUPAC name is 7-N-[(3-chloro-4-methylphenyl)methyl]-3-fluoro-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

Compound Name7-N-[(3-chloro-4-methylphenyl)methyl]-3-fluoro-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
PubChem CID59462951
Molecular FormulaC24H18ClFN6O4
Molecular Weight508.90 g/mol
Exact Mass508.11
IUPAC Name7-N-[(3-chloro-4-methylphenyl)methyl]-3-fluoro-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCc1ccc(CNC(=O)c2cc(C(=O)NCc3ccc4oc(=O)[nH]c4c3)nc3c(F)cnn23)cc1Cl
InChIInChI=1S/C24H18ClFN6O4/c1-12-2-3-13(6-15(12)25)9-28-23(34)19-8-18(30-21-16(26)11-29-32(19)21)22(33)27-10-14-4-5-20-17(7-14)31-24(35)36-20/h2-8,11H,9-10H2,1H3,(H,27,33)(H,28,34)(H,31,35)
InChIKeySSVCMSCLJQIEIQ-UHFFFAOYSA-N
XLogP3.12
TPSA134.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.90
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-N-[(3-chloro-4-methylphenyl)methyl]-3-fluoro-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The IUPAC name of 7-N-[(3-chloro-4-methylphenyl)methyl]-3-fluoro-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 59462951) is 7-N-[(3-chloro-4-methylphenyl)methyl]-3-fluoro-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.
What is the SMILES notation for 7-N-[(3-chloro-4-methylphenyl)methyl]-3-fluoro-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The canonical SMILES for 7-N-[(3-chloro-4-methylphenyl)methyl]-3-fluoro-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is Cc1ccc(CNC(=O)c2cc(C(=O)NCc3ccc4oc(=O)[nH]c4c3)nc3c(F)cnn23)cc1Cl.
What is the InChIKey of 7-N-[(3-chloro-4-methylphenyl)methyl]-3-fluoro-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The InChIKey is SSVCMSCLJQIEIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClFN6O4/c1-12-2-3-13(6-15(12)25)9-28-23(34)19-8-18(30-21-16(26)11-29-32(19)21)22(33)27-10-14-4-5-20-17(7-14)31-24(35)36-20/h2-8,11H,9-10H2,1H3,(H,27,33)(H,28,34)(H,31,35).
What are the key properties of 7-N-[(3-chloro-4-methylphenyl)methyl]-3-fluoro-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
7-N-[(3-chloro-4-methylphenyl)methyl]-3-fluoro-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 508.90 g/mol, XLogP of 3.12, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-[(3-chloro-4-methylphenyl)methyl]-3-fluoro-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 59462951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).