3-(4-fluorophenyl)-1-methyl-N-[2-(3-pyridin-2-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]pyrazole-5-carboxamide

C25H25FN6O — CID 72718537

IUPAC3-(4-fluorophenyl)-1-methyl-N-[2-(3-pyridin-2-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]pyrazole-5-carboxamide
SMILESCn1nc(-c2ccc(F)cc2)cc1C(=O)NCCn1nc(-c2ccccn2)c2c1CCCC2
InChIInChI=1S/C25H25FN6O/c1-31-23(16-21(29-31)17-9-11-18(26)12-10-17)25(33)28-14-15-32-22-8-3-2-6-19(22)24(30-32)20-7-4-5-13-27-20/h4-5,7,9-13,16H,2-3,6,8,14-15H2,1H3,(H,28,33)
InChIKeyPKBQBDSCAHEGCG-UHFFFAOYSA-N
MW444.51 g/mol
LogP3.79
Rot. Bonds6

About 3-(4-fluorophenyl)-1-methyl-N-[2-(3-pyridin-2-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]pyrazole-5-carboxamide

3-(4-fluorophenyl)-1-methyl-N-[2-(3-pyridin-2-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]pyrazole-5-carboxamide (PubChem CID 72718537) has the molecular formula C25H25FN6O and a molecular weight of 444.51 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-methyl-N-[2-(3-pyridin-2-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-methyl-N-[2-(3-pyridin-2-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]pyrazole-5-carboxamide
PubChem CID72718537
Molecular FormulaC25H25FN6O
Molecular Weight444.51 g/mol
Exact Mass444.21
IUPAC Name3-(4-fluorophenyl)-1-methyl-N-[2-(3-pyridin-2-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]pyrazole-5-carboxamide
SMILESCn1nc(-c2ccc(F)cc2)cc1C(=O)NCCn1nc(-c2ccccn2)c2c1CCCC2
InChIInChI=1S/C25H25FN6O/c1-31-23(16-21(29-31)17-9-11-18(26)12-10-17)25(33)28-14-15-32-22-8-3-2-6-19(22)24(30-32)20-7-4-5-13-27-20/h4-5,7,9-13,16H,2-3,6,8,14-15H2,1H3,(H,28,33)
InChIKeyPKBQBDSCAHEGCG-UHFFFAOYSA-N
XLogP3.79
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1-methyl-N-[2-(3-pyridin-2-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]pyrazole-5-carboxamide?
The IUPAC name of 3-(4-fluorophenyl)-1-methyl-N-[2-(3-pyridin-2-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]pyrazole-5-carboxamide (CID 72718537) is 3-(4-fluorophenyl)-1-methyl-N-[2-(3-pyridin-2-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]pyrazole-5-carboxamide.
What is the SMILES notation for 3-(4-fluorophenyl)-1-methyl-N-[2-(3-pyridin-2-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]pyrazole-5-carboxamide?
The canonical SMILES for 3-(4-fluorophenyl)-1-methyl-N-[2-(3-pyridin-2-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]pyrazole-5-carboxamide is Cn1nc(-c2ccc(F)cc2)cc1C(=O)NCCn1nc(-c2ccccn2)c2c1CCCC2.
What is the InChIKey of 3-(4-fluorophenyl)-1-methyl-N-[2-(3-pyridin-2-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]pyrazole-5-carboxamide?
The InChIKey is PKBQBDSCAHEGCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O/c1-31-23(16-21(29-31)17-9-11-18(26)12-10-17)25(33)28-14-15-32-22-8-3-2-6-19(22)24(30-32)20-7-4-5-13-27-20/h4-5,7,9-13,16H,2-3,6,8,14-15H2,1H3,(H,28,33).
What are the key properties of 3-(4-fluorophenyl)-1-methyl-N-[2-(3-pyridin-2-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]pyrazole-5-carboxamide?
3-(4-fluorophenyl)-1-methyl-N-[2-(3-pyridin-2-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]pyrazole-5-carboxamide has a molecular weight of 444.51 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1-methyl-N-[2-(3-pyridin-2-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]pyrazole-5-carboxamide is sourced from PubChem (CID 72718537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).