5-(4-bromophenyl)-3-chloro-N-naphthalen-1-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

C24H17BrClF3N4O — CID 3798830

IUPAC5-(4-bromophenyl)-3-chloro-N-naphthalen-1-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(Nc1cccc2ccccc12)c1nn2c(c1Cl)NC(c1ccc(Br)cc1)CC2C(F)(F)F
InChIInChI=1S/C24H17BrClF3N4O/c25-15-10-8-14(9-11-15)18-12-19(24(27,28)29)33-22(30-18)20(26)21(32-33)23(34)31-17-7-3-5-13-4-1-2-6-16(13)17/h1-11,18-19,30H,12H2,(H,31,34)
InChIKeyMNCYVEAJBLBFIW-UHFFFAOYSA-N
MW549.78 g/mol
LogP7.36
Rot. Bonds3

About 5-(4-bromophenyl)-3-chloro-N-naphthalen-1-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

5-(4-bromophenyl)-3-chloro-N-naphthalen-1-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 3798830) has the molecular formula C24H17BrClF3N4O and a molecular weight of 549.78 g/mol. Its IUPAC name is 5-(4-bromophenyl)-3-chloro-N-naphthalen-1-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name5-(4-bromophenyl)-3-chloro-N-naphthalen-1-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID3798830
Molecular FormulaC24H17BrClF3N4O
Molecular Weight549.78 g/mol
Exact Mass548.02
IUPAC Name5-(4-bromophenyl)-3-chloro-N-naphthalen-1-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(Nc1cccc2ccccc12)c1nn2c(c1Cl)NC(c1ccc(Br)cc1)CC2C(F)(F)F
InChIInChI=1S/C24H17BrClF3N4O/c25-15-10-8-14(9-11-15)18-12-19(24(27,28)29)33-22(30-18)20(26)21(32-33)23(34)31-17-7-3-5-13-4-1-2-6-16(13)17/h1-11,18-19,30H,12H2,(H,31,34)
InChIKeyMNCYVEAJBLBFIW-UHFFFAOYSA-N
XLogP7.36
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.78
LogP ≤ 57.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-3-chloro-N-naphthalen-1-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 5-(4-bromophenyl)-3-chloro-N-naphthalen-1-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 3798830) is 5-(4-bromophenyl)-3-chloro-N-naphthalen-1-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 5-(4-bromophenyl)-3-chloro-N-naphthalen-1-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 5-(4-bromophenyl)-3-chloro-N-naphthalen-1-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is O=C(Nc1cccc2ccccc12)c1nn2c(c1Cl)NC(c1ccc(Br)cc1)CC2C(F)(F)F.
What is the InChIKey of 5-(4-bromophenyl)-3-chloro-N-naphthalen-1-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is MNCYVEAJBLBFIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17BrClF3N4O/c25-15-10-8-14(9-11-15)18-12-19(24(27,28)29)33-22(30-18)20(26)21(32-33)23(34)31-17-7-3-5-13-4-1-2-6-16(13)17/h1-11,18-19,30H,12H2,(H,31,34).
What are the key properties of 5-(4-bromophenyl)-3-chloro-N-naphthalen-1-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
5-(4-bromophenyl)-3-chloro-N-naphthalen-1-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 549.78 g/mol, XLogP of 7.36, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-3-chloro-N-naphthalen-1-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 3798830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).