N-(4-fluorophenyl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide

C23H31FN6O — CID 156600473

IUPACN-(4-fluorophenyl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
SMILESCN1CCC(n2cc(C3CCC4NNC(C(=O)Nc5ccc(F)cc5)C4C3)cn2)CC1
InChIInChI=1S/C23H31FN6O/c1-29-10-8-19(9-11-29)30-14-16(13-25-30)15-2-7-21-20(12-15)22(28-27-21)23(31)26-18-5-3-17(24)4-6-18/h3-6,13-15,19-22,27-28H,2,7-12H2,1H3,(H,26,31)
InChIKeyKTGWVQKIDCWOAV-UHFFFAOYSA-N
MW426.54 g/mol
LogP2.66
Rot. Bonds4

About N-(4-fluorophenyl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide

N-(4-fluorophenyl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide (PubChem CID 156600473) has the molecular formula C23H31FN6O and a molecular weight of 426.54 g/mol. Its IUPAC name is N-(4-fluorophenyl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
PubChem CID156600473
Molecular FormulaC23H31FN6O
Molecular Weight426.54 g/mol
Exact Mass426.25
IUPAC NameN-(4-fluorophenyl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
SMILESCN1CCC(n2cc(C3CCC4NNC(C(=O)Nc5ccc(F)cc5)C4C3)cn2)CC1
InChIInChI=1S/C23H31FN6O/c1-29-10-8-19(9-11-29)30-14-16(13-25-30)15-2-7-21-20(12-15)22(28-27-21)23(31)26-18-5-3-17(24)4-6-18/h3-6,13-15,19-22,27-28H,2,7-12H2,1H3,(H,26,31)
InChIKeyKTGWVQKIDCWOAV-UHFFFAOYSA-N
XLogP2.66
TPSA74.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-(4-fluorophenyl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
The IUPAC name of N-(4-fluorophenyl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide (CID 156600473) is N-(4-fluorophenyl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide.
What is the SMILES notation for N-(4-fluorophenyl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
The canonical SMILES for N-(4-fluorophenyl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide is CN1CCC(n2cc(C3CCC4NNC(C(=O)Nc5ccc(F)cc5)C4C3)cn2)CC1.
What is the InChIKey of N-(4-fluorophenyl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
The InChIKey is KTGWVQKIDCWOAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN6O/c1-29-10-8-19(9-11-29)30-14-16(13-25-30)15-2-7-21-20(12-15)22(28-27-21)23(31)26-18-5-3-17(24)4-6-18/h3-6,13-15,19-22,27-28H,2,7-12H2,1H3,(H,26,31).
What are the key properties of N-(4-fluorophenyl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
N-(4-fluorophenyl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide has a molecular weight of 426.54 g/mol, XLogP of 2.66, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide is sourced from PubChem (CID 156600473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).