3-chloro-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

C22H12Cl2F4N6OS — CID 19403056

IUPAC3-chloro-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(Nc1ccn(Cc2ccc(F)cc2Cl)n1)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Cl
InChIInChI=1S/C22H12Cl2F4N6OS/c23-13-8-12(25)4-3-11(13)10-33-6-5-17(31-33)30-21(35)19-18(24)20-29-14(15-2-1-7-36-15)9-16(22(26,27)28)34(20)32-19/h1-9H,10H2,(H,30,31,35)
InChIKeyNNNVGOWNVUJNBR-UHFFFAOYSA-N
MW555.34 g/mol
LogP6.42
Rot. Bonds5

About 3-chloro-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

3-chloro-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 19403056) has the molecular formula C22H12Cl2F4N6OS and a molecular weight of 555.34 g/mol. Its IUPAC name is 3-chloro-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID19403056
Molecular FormulaC22H12Cl2F4N6OS
Molecular Weight555.34 g/mol
Exact Mass554.01
IUPAC Name3-chloro-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(Nc1ccn(Cc2ccc(F)cc2Cl)n1)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Cl
InChIInChI=1S/C22H12Cl2F4N6OS/c23-13-8-12(25)4-3-11(13)10-33-6-5-17(31-33)30-21(35)19-18(24)20-29-14(15-2-1-7-36-15)9-16(22(26,27)28)34(20)32-19/h1-9H,10H2,(H,30,31,35)
InChIKeyNNNVGOWNVUJNBR-UHFFFAOYSA-N
XLogP6.42
TPSA77.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.34
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 19509180
N-(1-benzyl-5-methylpyrazol-3-yl)-3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19335068
3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3108956
3-chloro-N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19398821
N-(4-acetylphenyl)-3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1103667
N-(3-acetylphenyl)-3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1232634
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19453633
3-chloro-N-(2-morpholin-4-ylethyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1232648
3-chloro-N-(3-propan-2-yloxypropyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19584333
2-chloro-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19402865
3-chloro-N-(oxolan-2-ylmethyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 2860394
3-chloro-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19295593

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 3-chloro-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 19403056) is 3-chloro-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 3-chloro-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is O=C(Nc1ccn(Cc2ccc(F)cc2Cl)n1)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Cl.
What is the InChIKey of 3-chloro-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is NNNVGOWNVUJNBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12Cl2F4N6OS/c23-13-8-12(25)4-3-11(13)10-33-6-5-17(31-33)30-21(35)19-18(24)20-29-14(15-2-1-7-36-15)9-16(22(26,27)28)34(20)32-19/h1-9H,10H2,(H,30,31,35).
What are the key properties of 3-chloro-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
3-chloro-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 555.34 g/mol, XLogP of 6.42, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 19403056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).