N-(5-chloro-2-methylphenyl)-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide

C21H15ClF2N4O — CID 995374

IUPACN-(5-chloro-2-methylphenyl)-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1ccc(Cl)cc1NC(=O)c1cnn2c(C(F)F)cc(-c3ccccc3)nc12
InChIInChI=1S/C21H15ClF2N4O/c1-12-7-8-14(22)9-16(12)27-21(29)15-11-25-28-18(19(23)24)10-17(26-20(15)28)13-5-3-2-4-6-13/h2-11,19H,1H3,(H,27,29)
InChIKeyIDXBVGUNFOOCJW-UHFFFAOYSA-N
MW412.83 g/mol
LogP5.55
Rot. Bonds4

About N-(5-chloro-2-methylphenyl)-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide

N-(5-chloro-2-methylphenyl)-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 995374) has the molecular formula C21H15ClF2N4O and a molecular weight of 412.83 g/mol. Its IUPAC name is N-(5-chloro-2-methylphenyl)-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-2-methylphenyl)-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID995374
Molecular FormulaC21H15ClF2N4O
Molecular Weight412.83 g/mol
Exact Mass412.09
IUPAC NameN-(5-chloro-2-methylphenyl)-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1ccc(Cl)cc1NC(=O)c1cnn2c(C(F)F)cc(-c3ccccc3)nc12
InChIInChI=1S/C21H15ClF2N4O/c1-12-7-8-14(22)9-16(12)27-21(29)15-11-25-28-18(19(23)24)10-17(26-20(15)28)13-5-3-2-4-6-13/h2-11,19H,1H3,(H,27,29)
InChIKeyIDXBVGUNFOOCJW-UHFFFAOYSA-N
XLogP5.55
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.83
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-(difluoromethyl)-N-(5-fluoro-2-methylphenyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 995343
N-[4-(difluoromethoxy)-2-methylphenyl]-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19447251
7-(difluoromethyl)-5-phenyl-N-propan-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 969823
N-[2-(difluoromethoxy)phenyl]-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19447241
N-(5-chloro-2-hydroxyphenyl)-7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19416210
7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl chloride
CID 7020409
N-(5-carbamoyl-1-methylpyrazol-4-yl)-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 4867890
7-(difluoromethyl)-N-(3-hydroxyphenyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19447322
7-(difluoromethyl)-N-(3-methylbutyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 3596557
7-(difluoromethyl)-N-(2,5-dimethylphenyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19416294
N-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19339677
7-(difluoromethyl)-5-(4-fluorophenyl)-N-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19459915

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methylphenyl)-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-(5-chloro-2-methylphenyl)-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 995374) is N-(5-chloro-2-methylphenyl)-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-(5-chloro-2-methylphenyl)-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-(5-chloro-2-methylphenyl)-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1ccc(Cl)cc1NC(=O)c1cnn2c(C(F)F)cc(-c3ccccc3)nc12.
What is the InChIKey of N-(5-chloro-2-methylphenyl)-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is IDXBVGUNFOOCJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF2N4O/c1-12-7-8-14(22)9-16(12)27-21(29)15-11-25-28-18(19(23)24)10-17(26-20(15)28)13-5-3-2-4-6-13/h2-11,19H,1H3,(H,27,29).
What are the key properties of N-(5-chloro-2-methylphenyl)-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-(5-chloro-2-methylphenyl)-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 412.83 g/mol, XLogP of 5.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methylphenyl)-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 995374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).