N-[3-(5-chloro-2-methoxyphenyl)-1-(3,3,3-trifluoroprop-1-enyl)pyrazol-4-yl]pyrazolo[1,5-c]pyrimidine-3-carboxamide

C20H14ClF3N6O2 — CID 70496819

IUPACN-[3-(5-chloro-2-methoxyphenyl)-1-(3,3,3-trifluoroprop-1-enyl)pyrazol-4-yl]pyrazolo[1,5-c]pyrimidine-3-carboxamide
SMILESCOc1ccc(Cl)cc1-c1nn(C=CC(F)(F)F)cc1NC(=O)c1cnn2cnccc12
InChIInChI=1S/C20H14ClF3N6O2/c1-32-17-3-2-12(21)8-13(17)18-15(10-29(28-18)7-5-20(22,23)24)27-19(31)14-9-26-30-11-25-6-4-16(14)30/h2-11H,1H3,(H,27,31)
InChIKeyHIAOMPKNCBAABJ-UHFFFAOYSA-N
MW462.82 g/mol
LogP4.54
Rot. Bonds5

About N-[3-(5-chloro-2-methoxyphenyl)-1-(3,3,3-trifluoroprop-1-enyl)pyrazol-4-yl]pyrazolo[1,5-c]pyrimidine-3-carboxamide

N-[3-(5-chloro-2-methoxyphenyl)-1-(3,3,3-trifluoroprop-1-enyl)pyrazol-4-yl]pyrazolo[1,5-c]pyrimidine-3-carboxamide (PubChem CID 70496819) has the molecular formula C20H14ClF3N6O2 and a molecular weight of 462.82 g/mol. Its IUPAC name is N-[3-(5-chloro-2-methoxyphenyl)-1-(3,3,3-trifluoroprop-1-enyl)pyrazol-4-yl]pyrazolo[1,5-c]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(5-chloro-2-methoxyphenyl)-1-(3,3,3-trifluoroprop-1-enyl)pyrazol-4-yl]pyrazolo[1,5-c]pyrimidine-3-carboxamide
PubChem CID70496819
Molecular FormulaC20H14ClF3N6O2
Molecular Weight462.82 g/mol
Exact Mass462.08
IUPAC NameN-[3-(5-chloro-2-methoxyphenyl)-1-(3,3,3-trifluoroprop-1-enyl)pyrazol-4-yl]pyrazolo[1,5-c]pyrimidine-3-carboxamide
SMILESCOc1ccc(Cl)cc1-c1nn(C=CC(F)(F)F)cc1NC(=O)c1cnn2cnccc12
InChIInChI=1S/C20H14ClF3N6O2/c1-32-17-3-2-12(21)8-13(17)18-15(10-29(28-18)7-5-20(22,23)24)27-19(31)14-9-26-30-11-25-6-4-16(14)30/h2-11H,1H3,(H,27,31)
InChIKeyHIAOMPKNCBAABJ-UHFFFAOYSA-N
XLogP4.54
TPSA86.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.82
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-(5-chloro-2-methoxyphenyl)-1-(3,3,3-trifluoroprop-1-enyl)pyrazol-4-yl]pyrazolo[1,5-c]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-(5-chloro-2-methoxyphenyl)-1-(3,3,3-trifluoroprop-1-enyl)pyrazol-4-yl]pyrazolo[1,5-c]pyrimidine-3-carboxamide (CID 70496819) is N-[3-(5-chloro-2-methoxyphenyl)-1-(3,3,3-trifluoroprop-1-enyl)pyrazol-4-yl]pyrazolo[1,5-c]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[3-(5-chloro-2-methoxyphenyl)-1-(3,3,3-trifluoroprop-1-enyl)pyrazol-4-yl]pyrazolo[1,5-c]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-(5-chloro-2-methoxyphenyl)-1-(3,3,3-trifluoroprop-1-enyl)pyrazol-4-yl]pyrazolo[1,5-c]pyrimidine-3-carboxamide is COc1ccc(Cl)cc1-c1nn(C=CC(F)(F)F)cc1NC(=O)c1cnn2cnccc12.
What is the InChIKey of N-[3-(5-chloro-2-methoxyphenyl)-1-(3,3,3-trifluoroprop-1-enyl)pyrazol-4-yl]pyrazolo[1,5-c]pyrimidine-3-carboxamide?
The InChIKey is HIAOMPKNCBAABJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF3N6O2/c1-32-17-3-2-12(21)8-13(17)18-15(10-29(28-18)7-5-20(22,23)24)27-19(31)14-9-26-30-11-25-6-4-16(14)30/h2-11H,1H3,(H,27,31).
What are the key properties of N-[3-(5-chloro-2-methoxyphenyl)-1-(3,3,3-trifluoroprop-1-enyl)pyrazol-4-yl]pyrazolo[1,5-c]pyrimidine-3-carboxamide?
N-[3-(5-chloro-2-methoxyphenyl)-1-(3,3,3-trifluoroprop-1-enyl)pyrazol-4-yl]pyrazolo[1,5-c]pyrimidine-3-carboxamide has a molecular weight of 462.82 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-chloro-2-methoxyphenyl)-1-(3,3,3-trifluoroprop-1-enyl)pyrazol-4-yl]pyrazolo[1,5-c]pyrimidine-3-carboxamide is sourced from PubChem (CID 70496819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).