(2S)-2-[[5-(4-chlorophenyl)-7-(4-phenoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-phenylpropanoic acid

C34H25ClN4O4 — CID 15957941

IUPAC(2S)-2-[[5-(4-chlorophenyl)-7-(4-phenoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-phenylpropanoic acid
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)O)c1cc2nc(-c3ccc(Cl)cc3)cc(-c3ccc(Oc4ccccc4)cc3)n2n1
InChIInChI=1S/C34H25ClN4O4/c35-25-15-11-23(12-16-25)28-20-31(24-13-17-27(18-14-24)43-26-9-5-2-6-10-26)39-32(36-28)21-29(38-39)33(40)37-30(34(41)42)19-22-7-3-1-4-8-22/h1-18,20-21,30H,19H2,(H,37,40)(H,41,42)/t30-/m0/s1
InChIKeyXNTSYZFWWZZPFW-PMERELPUSA-N
MW589.05 g/mol
LogP6.93
Rot. Bonds9

About (2S)-2-[[5-(4-chlorophenyl)-7-(4-phenoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-phenylpropanoic acid

(2S)-2-[[5-(4-chlorophenyl)-7-(4-phenoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-phenylpropanoic acid (PubChem CID 15957941) has the molecular formula C34H25ClN4O4 and a molecular weight of 589.05 g/mol. Its IUPAC name is (2S)-2-[[5-(4-chlorophenyl)-7-(4-phenoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[5-(4-chlorophenyl)-7-(4-phenoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-phenylpropanoic acid
PubChem CID15957941
Molecular FormulaC34H25ClN4O4
Molecular Weight589.05 g/mol
Exact Mass588.16
IUPAC Name(2S)-2-[[5-(4-chlorophenyl)-7-(4-phenoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-phenylpropanoic acid
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)O)c1cc2nc(-c3ccc(Cl)cc3)cc(-c3ccc(Oc4ccccc4)cc3)n2n1
InChIInChI=1S/C34H25ClN4O4/c35-25-15-11-23(12-16-25)28-20-31(24-13-17-27(18-14-24)43-26-9-5-2-6-10-26)39-32(36-28)21-29(38-39)33(40)37-30(34(41)42)19-22-7-3-1-4-8-22/h1-18,20-21,30H,19H2,(H,37,40)(H,41,42)/t30-/m0/s1
InChIKeyXNTSYZFWWZZPFW-PMERELPUSA-N
XLogP6.93
TPSA105.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.05
LogP ≤ 56.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(4-chlorophenyl)-7-(4-phenoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[5-(4-chlorophenyl)-7-(4-phenoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-phenylpropanoic acid (CID 15957941) is (2S)-2-[[5-(4-chlorophenyl)-7-(4-phenoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[5-(4-chlorophenyl)-7-(4-phenoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[5-(4-chlorophenyl)-7-(4-phenoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-phenylpropanoic acid is O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1cc2nc(-c3ccc(Cl)cc3)cc(-c3ccc(Oc4ccccc4)cc3)n2n1.
What is the InChIKey of (2S)-2-[[5-(4-chlorophenyl)-7-(4-phenoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-phenylpropanoic acid?
The InChIKey is XNTSYZFWWZZPFW-PMERELPUSA-N. The full InChI is InChI=1S/C34H25ClN4O4/c35-25-15-11-23(12-16-25)28-20-31(24-13-17-27(18-14-24)43-26-9-5-2-6-10-26)39-32(36-28)21-29(38-39)33(40)37-30(34(41)42)19-22-7-3-1-4-8-22/h1-18,20-21,30H,19H2,(H,37,40)(H,41,42)/t30-/m0/s1.
What are the key properties of (2S)-2-[[5-(4-chlorophenyl)-7-(4-phenoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[5-(4-chlorophenyl)-7-(4-phenoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 589.05 g/mol, XLogP of 6.93, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(4-chlorophenyl)-7-(4-phenoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 15957941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).