N-(4-acetylphenyl)-9-(trifluoromethyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline-2-carboxamide

C20H17F3N4O2 — CID 997602

IUPACN-(4-acetylphenyl)-9-(trifluoromethyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline-2-carboxamide
SMILESCC(=O)c1ccc(NC(=O)c2cc3nc4c(c(C(F)(F)F)n3n2)CCCC4)cc1
InChIInChI=1S/C20H17F3N4O2/c1-11(28)12-6-8-13(9-7-12)24-19(29)16-10-17-25-15-5-3-2-4-14(15)18(20(21,22)23)27(17)26-16/h6-10H,2-5H2,1H3,(H,24,29)
InChIKeyROGCMDNRMDOOJY-UHFFFAOYSA-N
MW402.38 g/mol
LogP4.08
Rot. Bonds3

About N-(4-acetylphenyl)-9-(trifluoromethyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline-2-carboxamide

N-(4-acetylphenyl)-9-(trifluoromethyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline-2-carboxamide (PubChem CID 997602) has the molecular formula C20H17F3N4O2 and a molecular weight of 402.38 g/mol. Its IUPAC name is N-(4-acetylphenyl)-9-(trifluoromethyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline-2-carboxamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-9-(trifluoromethyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline-2-carboxamide
PubChem CID997602
Molecular FormulaC20H17F3N4O2
Molecular Weight402.38 g/mol
Exact Mass402.13
IUPAC NameN-(4-acetylphenyl)-9-(trifluoromethyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline-2-carboxamide
SMILESCC(=O)c1ccc(NC(=O)c2cc3nc4c(c(C(F)(F)F)n3n2)CCCC4)cc1
InChIInChI=1S/C20H17F3N4O2/c1-11(28)12-6-8-13(9-7-12)24-19(29)16-10-17-25-15-5-3-2-4-14(15)18(20(21,22)23)27(17)26-16/h6-10H,2-5H2,1H3,(H,24,29)
InChIKeyROGCMDNRMDOOJY-UHFFFAOYSA-N
XLogP4.08
TPSA76.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.38
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-9-(trifluoromethyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline-2-carboxamide?
The IUPAC name of N-(4-acetylphenyl)-9-(trifluoromethyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline-2-carboxamide (CID 997602) is N-(4-acetylphenyl)-9-(trifluoromethyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline-2-carboxamide.
What is the SMILES notation for N-(4-acetylphenyl)-9-(trifluoromethyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline-2-carboxamide?
The canonical SMILES for N-(4-acetylphenyl)-9-(trifluoromethyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline-2-carboxamide is CC(=O)c1ccc(NC(=O)c2cc3nc4c(c(C(F)(F)F)n3n2)CCCC4)cc1.
What is the InChIKey of N-(4-acetylphenyl)-9-(trifluoromethyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline-2-carboxamide?
The InChIKey is ROGCMDNRMDOOJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O2/c1-11(28)12-6-8-13(9-7-12)24-19(29)16-10-17-25-15-5-3-2-4-14(15)18(20(21,22)23)27(17)26-16/h6-10H,2-5H2,1H3,(H,24,29).
What are the key properties of N-(4-acetylphenyl)-9-(trifluoromethyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline-2-carboxamide?
N-(4-acetylphenyl)-9-(trifluoromethyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline-2-carboxamide has a molecular weight of 402.38 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-9-(trifluoromethyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline-2-carboxamide is sourced from PubChem (CID 997602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).