4-[2,5-dimethyl-6-(phenylcarbamoyl)-4,7-dihydropyrazolo[1,5-a]pyrimidin-7-yl]benzoic acid

C22H20N4O3 — CID 137255876

IUPAC4-[2,5-dimethyl-6-(phenylcarbamoyl)-4,7-dihydropyrazolo[1,5-a]pyrimidin-7-yl]benzoic acid
SMILESCC1=C(C(=O)Nc2ccccc2)C(c2ccc(C(=O)O)cc2)n2nc(C)cc2N1
InChIInChI=1S/C22H20N4O3/c1-13-12-18-23-14(2)19(21(27)24-17-6-4-3-5-7-17)20(26(18)25-13)15-8-10-16(11-9-15)22(28)29/h3-12,20,23H,1-2H3,(H,24,27)(H,28,29)
InChIKeyDHAPKVRKAIKBOZ-UHFFFAOYSA-N
MW388.43 g/mol
LogP3.82
Rot. Bonds4

About 4-[2,5-dimethyl-6-(phenylcarbamoyl)-4,7-dihydropyrazolo[1,5-a]pyrimidin-7-yl]benzoic acid

4-[2,5-dimethyl-6-(phenylcarbamoyl)-4,7-dihydropyrazolo[1,5-a]pyrimidin-7-yl]benzoic acid (PubChem CID 137255876) has the molecular formula C22H20N4O3 and a molecular weight of 388.43 g/mol. Its IUPAC name is 4-[2,5-dimethyl-6-(phenylcarbamoyl)-4,7-dihydropyrazolo[1,5-a]pyrimidin-7-yl]benzoic acid.

Molecular Properties

Compound Name4-[2,5-dimethyl-6-(phenylcarbamoyl)-4,7-dihydropyrazolo[1,5-a]pyrimidin-7-yl]benzoic acid
PubChem CID137255876
Molecular FormulaC22H20N4O3
Molecular Weight388.43 g/mol
Exact Mass388.15
IUPAC Name4-[2,5-dimethyl-6-(phenylcarbamoyl)-4,7-dihydropyrazolo[1,5-a]pyrimidin-7-yl]benzoic acid
SMILESCC1=C(C(=O)Nc2ccccc2)C(c2ccc(C(=O)O)cc2)n2nc(C)cc2N1
InChIInChI=1S/C22H20N4O3/c1-13-12-18-23-14(2)19(21(27)24-17-6-4-3-5-7-17)20(26(18)25-13)15-8-10-16(11-9-15)22(28)29/h3-12,20,23H,1-2H3,(H,24,27)(H,28,29)
InChIKeyDHAPKVRKAIKBOZ-UHFFFAOYSA-N
XLogP3.82
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 136071531
(5R)-N-[3-[4-(1-hydroxyethyl)phenyl]pentan-3-yl]-2,7,7-trimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
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CID 168271053
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Frequently Asked Questions

What is the IUPAC name of 4-[2,5-dimethyl-6-(phenylcarbamoyl)-4,7-dihydropyrazolo[1,5-a]pyrimidin-7-yl]benzoic acid?
The IUPAC name of 4-[2,5-dimethyl-6-(phenylcarbamoyl)-4,7-dihydropyrazolo[1,5-a]pyrimidin-7-yl]benzoic acid (CID 137255876) is 4-[2,5-dimethyl-6-(phenylcarbamoyl)-4,7-dihydropyrazolo[1,5-a]pyrimidin-7-yl]benzoic acid.
What is the SMILES notation for 4-[2,5-dimethyl-6-(phenylcarbamoyl)-4,7-dihydropyrazolo[1,5-a]pyrimidin-7-yl]benzoic acid?
The canonical SMILES for 4-[2,5-dimethyl-6-(phenylcarbamoyl)-4,7-dihydropyrazolo[1,5-a]pyrimidin-7-yl]benzoic acid is CC1=C(C(=O)Nc2ccccc2)C(c2ccc(C(=O)O)cc2)n2nc(C)cc2N1.
What is the InChIKey of 4-[2,5-dimethyl-6-(phenylcarbamoyl)-4,7-dihydropyrazolo[1,5-a]pyrimidin-7-yl]benzoic acid?
The InChIKey is DHAPKVRKAIKBOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3/c1-13-12-18-23-14(2)19(21(27)24-17-6-4-3-5-7-17)20(26(18)25-13)15-8-10-16(11-9-15)22(28)29/h3-12,20,23H,1-2H3,(H,24,27)(H,28,29).
What are the key properties of 4-[2,5-dimethyl-6-(phenylcarbamoyl)-4,7-dihydropyrazolo[1,5-a]pyrimidin-7-yl]benzoic acid?
4-[2,5-dimethyl-6-(phenylcarbamoyl)-4,7-dihydropyrazolo[1,5-a]pyrimidin-7-yl]benzoic acid has a molecular weight of 388.43 g/mol, XLogP of 3.82, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,5-dimethyl-6-(phenylcarbamoyl)-4,7-dihydropyrazolo[1,5-a]pyrimidin-7-yl]benzoic acid is sourced from PubChem (CID 137255876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).