3-chloro-5-(3,4-dimethoxyphenyl)-N-[3-(1-hydroxyethyl)phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

C24H24ClF3N4O4 — CID 3134012

IUPAC3-chloro-5-(3,4-dimethoxyphenyl)-N-[3-(1-hydroxyethyl)phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)Nc4cccc(C(C)O)c4)c(Cl)c3N2)cc1OC
InChIInChI=1S/C24H24ClF3N4O4/c1-12(33)13-5-4-6-15(9-13)29-23(34)21-20(25)22-30-16(11-19(24(26,27)28)32(22)31-21)14-7-8-17(35-2)18(10-14)36-3/h4-10,12,16,19,30,33H,11H2,1-3H3,(H,29,34)
InChIKeySQLLPWBOJDNPOI-UHFFFAOYSA-N
MW524.93 g/mol
LogP5.52
Rot. Bonds6

About 3-chloro-5-(3,4-dimethoxyphenyl)-N-[3-(1-hydroxyethyl)phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

3-chloro-5-(3,4-dimethoxyphenyl)-N-[3-(1-hydroxyethyl)phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 3134012) has the molecular formula C24H24ClF3N4O4 and a molecular weight of 524.93 g/mol. Its IUPAC name is 3-chloro-5-(3,4-dimethoxyphenyl)-N-[3-(1-hydroxyethyl)phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name3-chloro-5-(3,4-dimethoxyphenyl)-N-[3-(1-hydroxyethyl)phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID3134012
Molecular FormulaC24H24ClF3N4O4
Molecular Weight524.93 g/mol
Exact Mass524.14
IUPAC Name3-chloro-5-(3,4-dimethoxyphenyl)-N-[3-(1-hydroxyethyl)phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)Nc4cccc(C(C)O)c4)c(Cl)c3N2)cc1OC
InChIInChI=1S/C24H24ClF3N4O4/c1-12(33)13-5-4-6-15(9-13)29-23(34)21-20(25)22-30-16(11-19(24(26,27)28)32(22)31-21)14-7-8-17(35-2)18(10-14)36-3/h4-10,12,16,19,30,33H,11H2,1-3H3,(H,29,34)
InChIKeySQLLPWBOJDNPOI-UHFFFAOYSA-N
XLogP5.52
TPSA97.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.93
LogP ≤ 55.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(3,4-dimethoxyphenyl)-N-[3-(1-hydroxyethyl)phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 3-chloro-5-(3,4-dimethoxyphenyl)-N-[3-(1-hydroxyethyl)phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 3134012) is 3-chloro-5-(3,4-dimethoxyphenyl)-N-[3-(1-hydroxyethyl)phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 3-chloro-5-(3,4-dimethoxyphenyl)-N-[3-(1-hydroxyethyl)phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 3-chloro-5-(3,4-dimethoxyphenyl)-N-[3-(1-hydroxyethyl)phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is COc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)Nc4cccc(C(C)O)c4)c(Cl)c3N2)cc1OC.
What is the InChIKey of 3-chloro-5-(3,4-dimethoxyphenyl)-N-[3-(1-hydroxyethyl)phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is SQLLPWBOJDNPOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClF3N4O4/c1-12(33)13-5-4-6-15(9-13)29-23(34)21-20(25)22-30-16(11-19(24(26,27)28)32(22)31-21)14-7-8-17(35-2)18(10-14)36-3/h4-10,12,16,19,30,33H,11H2,1-3H3,(H,29,34).
What are the key properties of 3-chloro-5-(3,4-dimethoxyphenyl)-N-[3-(1-hydroxyethyl)phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
3-chloro-5-(3,4-dimethoxyphenyl)-N-[3-(1-hydroxyethyl)phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 524.93 g/mol, XLogP of 5.52, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(3,4-dimethoxyphenyl)-N-[3-(1-hydroxyethyl)phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 3134012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).