(5S,7S)-3-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

C18H18ClF3N6OS — CID 1013073

IUPAC(5S,7S)-3-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1nn(C)cc1CNC(=O)c1nn2c(c1Cl)N[C@H](c1cccs1)C[C@H]2C(F)(F)F
InChIInChI=1S/C18H18ClF3N6OS/c1-9-10(8-27(2)25-9)7-23-17(29)15-14(19)16-24-11(12-4-3-5-30-12)6-13(18(20,21)22)28(16)26-15/h3-5,8,11,13,24H,6-7H2,1-2H3,(H,23,29)/t11-,13-/m0/s1
InChIKeyXUARHMYUNWZXHS-AAEUAGOBSA-N
MW458.90 g/mol
LogP4.23
Rot. Bonds4

About (5S,7S)-3-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

(5S,7S)-3-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 1013073) has the molecular formula C18H18ClF3N6OS and a molecular weight of 458.90 g/mol. Its IUPAC name is (5S,7S)-3-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name(5S,7S)-3-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID1013073
Molecular FormulaC18H18ClF3N6OS
Molecular Weight458.90 g/mol
Exact Mass458.09
IUPAC Name(5S,7S)-3-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1nn(C)cc1CNC(=O)c1nn2c(c1Cl)N[C@H](c1cccs1)C[C@H]2C(F)(F)F
InChIInChI=1S/C18H18ClF3N6OS/c1-9-10(8-27(2)25-9)7-23-17(29)15-14(19)16-24-11(12-4-3-5-30-12)6-13(18(20,21)22)28(16)26-15/h3-5,8,11,13,24H,6-7H2,1-2H3,(H,23,29)/t11-,13-/m0/s1
InChIKeyXUARHMYUNWZXHS-AAEUAGOBSA-N
XLogP4.23
TPSA76.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.90
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (5S,7S)-3-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide with MolForge

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Related Compounds

(5R,7R)-3-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 993918
(5S,7R)-3-chloro-N-(2-ethylphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1012738
(5R,7R)-3-chloro-N-(2-phenylethyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1126861
(5S,7R)-3-chloro-N-(2-morpholin-4-ylethyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 135877788
(5S,7S)-3-chloro-N-(3-chloro-4-fluorophenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1012958
3-chloro-N-(3-hydroxyphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3133756
[(5S,7S)-3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-pyrrolidin-1-ylmethanone
CID 1012851
(5S,7S)-3-chloro-N-(5-chloro-2-hydroxyphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1126828
(5S,7S)-3-chloro-N-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1126887
(5S,7S)-3-bromo-N-[(4-methoxyphenyl)methyl]-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1012992
(5S,7S)-5-(4-chlorophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1141586
3-bromo-N-tert-butyl-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 2884323

Frequently Asked Questions

What is the IUPAC name of (5S,7S)-3-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of (5S,7S)-3-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 1013073) is (5S,7S)-3-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for (5S,7S)-3-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for (5S,7S)-3-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is Cc1nn(C)cc1CNC(=O)c1nn2c(c1Cl)N[C@H](c1cccs1)C[C@H]2C(F)(F)F.
What is the InChIKey of (5S,7S)-3-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is XUARHMYUNWZXHS-AAEUAGOBSA-N. The full InChI is InChI=1S/C18H18ClF3N6OS/c1-9-10(8-27(2)25-9)7-23-17(29)15-14(19)16-24-11(12-4-3-5-30-12)6-13(18(20,21)22)28(16)26-15/h3-5,8,11,13,24H,6-7H2,1-2H3,(H,23,29)/t11-,13-/m0/s1.
What are the key properties of (5S,7S)-3-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
(5S,7S)-3-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 458.90 g/mol, XLogP of 4.23, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-3-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 1013073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).