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

C23H20F3N5O2 — CID 136983736

IUPAC7-[2-(prop-2-enoylamino)phenyl]-2-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC=CC(=O)Nc1ccccc1C1CCNc2c(C(N)=O)c(-c3ccc(C(F)(F)F)cc3)nn21
InChIInChI=1S/C23H20F3N5O2/c1-2-18(32)29-16-6-4-3-5-15(16)17-11-12-28-22-19(21(27)33)20(30-31(17)22)13-7-9-14(10-8-13)23(24,25)26/h2-10,17,28H,1,11-12H2,(H2,27,33)(H,29,32)
InChIKeyMFPHQWFDPPWIFC-UHFFFAOYSA-N
MW455.44 g/mol
LogP4.20
Rot. Bonds5

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

7-[2-(prop-2-enoylamino)phenyl]-2-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 136983736) has the molecular formula C23H20F3N5O2 and a molecular weight of 455.44 g/mol. Its IUPAC name is 7-[2-(prop-2-enoylamino)phenyl]-2-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name7-[2-(prop-2-enoylamino)phenyl]-2-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID136983736
Molecular FormulaC23H20F3N5O2
Molecular Weight455.44 g/mol
Exact Mass455.16
IUPAC Name7-[2-(prop-2-enoylamino)phenyl]-2-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC=CC(=O)Nc1ccccc1C1CCNc2c(C(N)=O)c(-c3ccc(C(F)(F)F)cc3)nn21
InChIInChI=1S/C23H20F3N5O2/c1-2-18(32)29-16-6-4-3-5-15(16)17-11-12-28-22-19(21(27)33)20(30-31(17)22)13-7-9-14(10-8-13)23(24,25)26/h2-10,17,28H,1,11-12H2,(H2,27,33)(H,29,32)
InChIKeyMFPHQWFDPPWIFC-UHFFFAOYSA-N
XLogP4.20
TPSA102.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.44
LogP ≤ 54.20
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 7-[2-(prop-2-enoylamino)phenyl]-2-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 7-[2-(prop-2-enoylamino)phenyl]-2-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 136983736) is 7-[2-(prop-2-enoylamino)phenyl]-2-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 7-[2-(prop-2-enoylamino)phenyl]-2-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 7-[2-(prop-2-enoylamino)phenyl]-2-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is C=CC(=O)Nc1ccccc1C1CCNc2c(C(N)=O)c(-c3ccc(C(F)(F)F)cc3)nn21.
What is the InChIKey of 7-[2-(prop-2-enoylamino)phenyl]-2-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is MFPHQWFDPPWIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N5O2/c1-2-18(32)29-16-6-4-3-5-15(16)17-11-12-28-22-19(21(27)33)20(30-31(17)22)13-7-9-14(10-8-13)23(24,25)26/h2-10,17,28H,1,11-12H2,(H2,27,33)(H,29,32).
What are the key properties of 7-[2-(prop-2-enoylamino)phenyl]-2-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
7-[2-(prop-2-enoylamino)phenyl]-2-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 455.44 g/mol, XLogP of 4.20, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(prop-2-enoylamino)phenyl]-2-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 136983736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).