3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid

C22H14ClF2N5O4 — CID 58916632

IUPAC3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid
SMILESO=C(NCc1ccc(F)c(F)c1)c1cc(C(=O)O)n2ncc(C(=O)Nc3ccccc3Cl)c2n1
InChIInChI=1S/C22H14ClF2N5O4/c23-13-3-1-2-4-16(13)29-20(31)12-10-27-30-18(22(33)34)8-17(28-19(12)30)21(32)26-9-11-5-6-14(24)15(25)7-11/h1-8,10H,9H2,(H,26,32)(H,29,31)(H,33,34)
InChIKeyUKDRRXVTVMDSSU-UHFFFAOYSA-N
MW485.83 g/mol
LogP3.54
Rot. Bonds6

About 3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid

3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid (PubChem CID 58916632) has the molecular formula C22H14ClF2N5O4 and a molecular weight of 485.83 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid.

Molecular Properties

Compound Name3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid
PubChem CID58916632
Molecular FormulaC22H14ClF2N5O4
Molecular Weight485.83 g/mol
Exact Mass485.07
IUPAC Name3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid
SMILESO=C(NCc1ccc(F)c(F)c1)c1cc(C(=O)O)n2ncc(C(=O)Nc3ccccc3Cl)c2n1
InChIInChI=1S/C22H14ClF2N5O4/c23-13-3-1-2-4-16(13)29-20(31)12-10-27-30-18(22(33)34)8-17(28-19(12)30)21(32)26-9-11-5-6-14(24)15(25)7-11/h1-8,10H,9H2,(H,26,32)(H,29,31)(H,33,34)
InChIKeyUKDRRXVTVMDSSU-UHFFFAOYSA-N
XLogP3.54
TPSA125.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.83
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid?
The IUPAC name of 3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid (CID 58916632) is 3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid.
What is the SMILES notation for 3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid?
The canonical SMILES for 3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid is O=C(NCc1ccc(F)c(F)c1)c1cc(C(=O)O)n2ncc(C(=O)Nc3ccccc3Cl)c2n1.
What is the InChIKey of 3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid?
The InChIKey is UKDRRXVTVMDSSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF2N5O4/c23-13-3-1-2-4-16(13)29-20(31)12-10-27-30-18(22(33)34)8-17(28-19(12)30)21(32)26-9-11-5-6-14(24)15(25)7-11/h1-8,10H,9H2,(H,26,32)(H,29,31)(H,33,34).
What are the key properties of 3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid?
3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid has a molecular weight of 485.83 g/mol, XLogP of 3.54, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid is sourced from PubChem (CID 58916632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).