5-(4-bromophenyl)-3-chloro-N-[(3S)-3-methylpent-1-yn-3-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

C20H15BrClF3N4O — CID 1262200

IUPAC5-(4-bromophenyl)-3-chloro-N-[(3S)-3-methylpent-1-yn-3-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESC#C[C@](C)(CC)NC(=O)c1nn2c(C(F)(F)F)cc(-c3ccc(Br)cc3)nc2c1Cl
InChIInChI=1S/C20H15BrClF3N4O/c1-4-19(3,5-2)27-18(30)16-15(22)17-26-13(11-6-8-12(21)9-7-11)10-14(20(23,24)25)29(17)28-16/h1,6-10H,5H2,2-3H3,(H,27,30)/t19-/m1/s1
InChIKeyGVVUAKZGFFPBAN-LJQANCHMSA-N
MW499.72 g/mol
LogP5.36
Rot. Bonds4

About 5-(4-bromophenyl)-3-chloro-N-[(3S)-3-methylpent-1-yn-3-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

5-(4-bromophenyl)-3-chloro-N-[(3S)-3-methylpent-1-yn-3-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 1262200) has the molecular formula C20H15BrClF3N4O and a molecular weight of 499.72 g/mol. Its IUPAC name is 5-(4-bromophenyl)-3-chloro-N-[(3S)-3-methylpent-1-yn-3-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name5-(4-bromophenyl)-3-chloro-N-[(3S)-3-methylpent-1-yn-3-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID1262200
Molecular FormulaC20H15BrClF3N4O
Molecular Weight499.72 g/mol
Exact Mass498.01
IUPAC Name5-(4-bromophenyl)-3-chloro-N-[(3S)-3-methylpent-1-yn-3-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESC#C[C@](C)(CC)NC(=O)c1nn2c(C(F)(F)F)cc(-c3ccc(Br)cc3)nc2c1Cl
InChIInChI=1S/C20H15BrClF3N4O/c1-4-19(3,5-2)27-18(30)16-15(22)17-26-13(11-6-8-12(21)9-7-11)10-14(20(23,24)25)29(17)28-16/h1,6-10H,5H2,2-3H3,(H,27,30)/t19-/m1/s1
InChIKeyGVVUAKZGFFPBAN-LJQANCHMSA-N
XLogP5.36
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.72
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-3-chloro-N-[(3S)-3-methylpent-1-yn-3-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 5-(4-bromophenyl)-3-chloro-N-[(3S)-3-methylpent-1-yn-3-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 1262200) is 5-(4-bromophenyl)-3-chloro-N-[(3S)-3-methylpent-1-yn-3-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 5-(4-bromophenyl)-3-chloro-N-[(3S)-3-methylpent-1-yn-3-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 5-(4-bromophenyl)-3-chloro-N-[(3S)-3-methylpent-1-yn-3-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is C#C[C@](C)(CC)NC(=O)c1nn2c(C(F)(F)F)cc(-c3ccc(Br)cc3)nc2c1Cl.
What is the InChIKey of 5-(4-bromophenyl)-3-chloro-N-[(3S)-3-methylpent-1-yn-3-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is GVVUAKZGFFPBAN-LJQANCHMSA-N. The full InChI is InChI=1S/C20H15BrClF3N4O/c1-4-19(3,5-2)27-18(30)16-15(22)17-26-13(11-6-8-12(21)9-7-11)10-14(20(23,24)25)29(17)28-16/h1,6-10H,5H2,2-3H3,(H,27,30)/t19-/m1/s1.
What are the key properties of 5-(4-bromophenyl)-3-chloro-N-[(3S)-3-methylpent-1-yn-3-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
5-(4-bromophenyl)-3-chloro-N-[(3S)-3-methylpent-1-yn-3-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 499.72 g/mol, XLogP of 5.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-3-chloro-N-[(3S)-3-methylpent-1-yn-3-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 1262200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).