N-(2-cyanoethyl)-7-(3,4-dichlorophenyl)-N,5-dimethyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide

C19H16Cl2F3N5O — CID 90817068

IUPACN-(2-cyanoethyl)-7-(3,4-dichlorophenyl)-N,5-dimethyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=Nc2cc(C(F)(F)F)nn2C(c2ccc(Cl)c(Cl)c2)C1C(=O)N(C)CCC#N
InChIInChI=1S/C19H16Cl2F3N5O/c1-10-16(18(30)28(2)7-3-6-25)17(11-4-5-12(20)13(21)8-11)29-15(26-10)9-14(27-29)19(22,23)24/h4-5,8-9,16-17H,3,7H2,1-2H3
InChIKeyCSCAYYNRQAEPMF-UHFFFAOYSA-N
MW458.27 g/mol
LogP4.89
Rot. Bonds4

About N-(2-cyanoethyl)-7-(3,4-dichlorophenyl)-N,5-dimethyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide

N-(2-cyanoethyl)-7-(3,4-dichlorophenyl)-N,5-dimethyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 90817068) has the molecular formula C19H16Cl2F3N5O and a molecular weight of 458.27 g/mol. Its IUPAC name is N-(2-cyanoethyl)-7-(3,4-dichlorophenyl)-N,5-dimethyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-7-(3,4-dichlorophenyl)-N,5-dimethyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID90817068
Molecular FormulaC19H16Cl2F3N5O
Molecular Weight458.27 g/mol
Exact Mass457.07
IUPAC NameN-(2-cyanoethyl)-7-(3,4-dichlorophenyl)-N,5-dimethyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=Nc2cc(C(F)(F)F)nn2C(c2ccc(Cl)c(Cl)c2)C1C(=O)N(C)CCC#N
InChIInChI=1S/C19H16Cl2F3N5O/c1-10-16(18(30)28(2)7-3-6-25)17(11-4-5-12(20)13(21)8-11)29-15(26-10)9-14(27-29)19(22,23)24/h4-5,8-9,16-17H,3,7H2,1-2H3
InChIKeyCSCAYYNRQAEPMF-UHFFFAOYSA-N
XLogP4.89
TPSA74.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.27
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclohexyl-7-(3,4-dichlorophenyl)-N-ethyl-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 91460704
(4-benzylpiperazin-1-yl)-[7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone
CID 91097833
[7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-(2-pyridin-4-ylpyrrolidin-1-yl)methanone
CID 91102748
7-(3,4-dichlorophenyl)-5-methyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 91591488
7-(3,4-dichlorophenyl)-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 91238940
N-(benzenesulfonyl)-7-(3,4-dichlorophenyl)-N,2,5-trimethyl-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 91607964
[7-(3,4-dichlorophenyl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 91288637
7-(4-chlorophenyl)-6-(3,4-dimethoxyphenyl)sulfonyl-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine
CID 91577114
[2-chloro-7-(3,4-dichlorophenyl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 90775988
[7-(3,4-dichlorophenyl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 91555566
N-(4-chlorophenyl)sulfonyl-7-(3,4-dichlorophenyl)-N-ethyl-5-methyl-2-(trifluoromethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135463481
[7-(3,4-dichlorophenyl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[2-(diethylaminomethyl)piperidin-1-yl]methanone
CID 91414876

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-7-(3,4-dichlorophenyl)-N,5-dimethyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of N-(2-cyanoethyl)-7-(3,4-dichlorophenyl)-N,5-dimethyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide (CID 90817068) is N-(2-cyanoethyl)-7-(3,4-dichlorophenyl)-N,5-dimethyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for N-(2-cyanoethyl)-7-(3,4-dichlorophenyl)-N,5-dimethyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for N-(2-cyanoethyl)-7-(3,4-dichlorophenyl)-N,5-dimethyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide is CC1=Nc2cc(C(F)(F)F)nn2C(c2ccc(Cl)c(Cl)c2)C1C(=O)N(C)CCC#N.
What is the InChIKey of N-(2-cyanoethyl)-7-(3,4-dichlorophenyl)-N,5-dimethyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is CSCAYYNRQAEPMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2F3N5O/c1-10-16(18(30)28(2)7-3-6-25)17(11-4-5-12(20)13(21)8-11)29-15(26-10)9-14(27-29)19(22,23)24/h4-5,8-9,16-17H,3,7H2,1-2H3.
What are the key properties of N-(2-cyanoethyl)-7-(3,4-dichlorophenyl)-N,5-dimethyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide?
N-(2-cyanoethyl)-7-(3,4-dichlorophenyl)-N,5-dimethyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 458.27 g/mol, XLogP of 4.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-7-(3,4-dichlorophenyl)-N,5-dimethyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 90817068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).