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

C23H19ClF3N5O2 — CID 136983726

IUPAC2-[4-chloro-3-(trifluoromethyl)phenyl]-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC=CC(=O)Nc1ccccc1C1CCNc2c(C(N)=O)c(-c3ccc(Cl)c(C(F)(F)F)c3)nn21
InChIInChI=1S/C23H19ClF3N5O2/c1-2-18(33)30-16-6-4-3-5-13(16)17-9-10-29-22-19(21(28)34)20(31-32(17)22)12-7-8-15(24)14(11-12)23(25,26)27/h2-8,11,17,29H,1,9-10H2,(H2,28,34)(H,30,33)
InChIKeyLQCDFSKEXZSBSK-UHFFFAOYSA-N
MW489.89 g/mol
LogP4.85
Rot. Bonds5

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

2-[4-chloro-3-(trifluoromethyl)phenyl]-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 136983726) has the molecular formula C23H19ClF3N5O2 and a molecular weight of 489.89 g/mol. Its IUPAC name is 2-[4-chloro-3-(trifluoromethyl)phenyl]-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-[4-chloro-3-(trifluoromethyl)phenyl]-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID136983726
Molecular FormulaC23H19ClF3N5O2
Molecular Weight489.89 g/mol
Exact Mass489.12
IUPAC Name2-[4-chloro-3-(trifluoromethyl)phenyl]-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC=CC(=O)Nc1ccccc1C1CCNc2c(C(N)=O)c(-c3ccc(Cl)c(C(F)(F)F)c3)nn21
InChIInChI=1S/C23H19ClF3N5O2/c1-2-18(33)30-16-6-4-3-5-13(16)17-9-10-29-22-19(21(28)34)20(31-32(17)22)12-7-8-15(24)14(11-12)23(25,26)27/h2-8,11,17,29H,1,9-10H2,(H2,28,34)(H,30,33)
InChIKeyLQCDFSKEXZSBSK-UHFFFAOYSA-N
XLogP4.85
TPSA102.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.89
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-(trifluoromethyl)phenyl]-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-[4-chloro-3-(trifluoromethyl)phenyl]-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 136983726) is 2-[4-chloro-3-(trifluoromethyl)phenyl]-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-[4-chloro-3-(trifluoromethyl)phenyl]-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-[4-chloro-3-(trifluoromethyl)phenyl]-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is C=CC(=O)Nc1ccccc1C1CCNc2c(C(N)=O)c(-c3ccc(Cl)c(C(F)(F)F)c3)nn21.
What is the InChIKey of 2-[4-chloro-3-(trifluoromethyl)phenyl]-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is LQCDFSKEXZSBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF3N5O2/c1-2-18(33)30-16-6-4-3-5-13(16)17-9-10-29-22-19(21(28)34)20(31-32(17)22)12-7-8-15(24)14(11-12)23(25,26)27/h2-8,11,17,29H,1,9-10H2,(H2,28,34)(H,30,33).
What are the key properties of 2-[4-chloro-3-(trifluoromethyl)phenyl]-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-[4-chloro-3-(trifluoromethyl)phenyl]-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 489.89 g/mol, XLogP of 4.85, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-(trifluoromethyl)phenyl]-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 136983726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).