3-chloro-5-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

C19H19ClF4N4O2 — CID 3133964

IUPAC3-chloro-5-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(NCC1CCCO1)c1nn2c(c1Cl)NC(c1ccc(F)cc1)CC2C(F)(F)F
InChIInChI=1S/C19H19ClF4N4O2/c20-15-16(18(29)25-9-12-2-1-7-30-12)27-28-14(19(22,23)24)8-13(26-17(15)28)10-3-5-11(21)6-4-10/h3-6,12-14,26H,1-2,7-9H2,(H,25,29)
InChIKeyDBRZLZGTFINYHF-UHFFFAOYSA-N
MW446.83 g/mol
LogP4.24
Rot. Bonds4

About 3-chloro-5-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

3-chloro-5-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 3133964) has the molecular formula C19H19ClF4N4O2 and a molecular weight of 446.83 g/mol. Its IUPAC name is 3-chloro-5-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name3-chloro-5-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID3133964
Molecular FormulaC19H19ClF4N4O2
Molecular Weight446.83 g/mol
Exact Mass446.11
IUPAC Name3-chloro-5-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(NCC1CCCO1)c1nn2c(c1Cl)NC(c1ccc(F)cc1)CC2C(F)(F)F
InChIInChI=1S/C19H19ClF4N4O2/c20-15-16(18(29)25-9-12-2-1-7-30-12)27-28-14(19(22,23)24)8-13(26-17(15)28)10-3-5-11(21)6-4-10/h3-6,12-14,26H,1-2,7-9H2,(H,25,29)
InChIKeyDBRZLZGTFINYHF-UHFFFAOYSA-N
XLogP4.24
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.83
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 3-chloro-5-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 3133964) is 3-chloro-5-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 3-chloro-5-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 3-chloro-5-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is O=C(NCC1CCCO1)c1nn2c(c1Cl)NC(c1ccc(F)cc1)CC2C(F)(F)F.
What is the InChIKey of 3-chloro-5-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is DBRZLZGTFINYHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF4N4O2/c20-15-16(18(29)25-9-12-2-1-7-30-12)27-28-14(19(22,23)24)8-13(26-17(15)28)10-3-5-11(21)6-4-10/h3-6,12-14,26H,1-2,7-9H2,(H,25,29).
What are the key properties of 3-chloro-5-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
3-chloro-5-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 446.83 g/mol, XLogP of 4.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 3133964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).