N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-5-(4-fluorophenyl)-1H-pyrazole-4-carboxamide

C20H25FN4O — CID 99989836

IUPACN-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-5-(4-fluorophenyl)-1H-pyrazole-4-carboxamide
SMILESO=C(NC[C@@H]1CCCN2CCCC[C@H]12)c1cn[nH]c1-c1ccc(F)cc1
InChIInChI=1S/C20H25FN4O/c21-16-8-6-14(7-9-16)19-17(13-23-24-19)20(26)22-12-15-4-3-11-25-10-2-1-5-18(15)25/h6-9,13,15,18H,1-5,10-12H2,(H,22,26)(H,23,24)/t15-,18+/m0/s1
InChIKeyHWTXLLNFEDCTJC-MAUKXSAKSA-N
MW356.44 g/mol
LogP3.21
Rot. Bonds4

About N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-5-(4-fluorophenyl)-1H-pyrazole-4-carboxamide

N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-5-(4-fluorophenyl)-1H-pyrazole-4-carboxamide (PubChem CID 99989836) has the molecular formula C20H25FN4O and a molecular weight of 356.44 g/mol. Its IUPAC name is N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-5-(4-fluorophenyl)-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-5-(4-fluorophenyl)-1H-pyrazole-4-carboxamide
PubChem CID99989836
Molecular FormulaC20H25FN4O
Molecular Weight356.44 g/mol
Exact Mass356.20
IUPAC NameN-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-5-(4-fluorophenyl)-1H-pyrazole-4-carboxamide
SMILESO=C(NC[C@@H]1CCCN2CCCC[C@H]12)c1cn[nH]c1-c1ccc(F)cc1
InChIInChI=1S/C20H25FN4O/c21-16-8-6-14(7-9-16)19-17(13-23-24-19)20(26)22-12-15-4-3-11-25-10-2-1-5-18(15)25/h6-9,13,15,18H,1-5,10-12H2,(H,22,26)(H,23,24)/t15-,18+/m0/s1
InChIKeyHWTXLLNFEDCTJC-MAUKXSAKSA-N
XLogP3.21
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-5-(4-fluorophenyl)-1H-pyrazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-5-(4-fluorophenyl)-1H-pyrazole-4-carboxamide?
The IUPAC name of N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-5-(4-fluorophenyl)-1H-pyrazole-4-carboxamide (CID 99989836) is N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-5-(4-fluorophenyl)-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-5-(4-fluorophenyl)-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-5-(4-fluorophenyl)-1H-pyrazole-4-carboxamide is O=C(NC[C@@H]1CCCN2CCCC[C@H]12)c1cn[nH]c1-c1ccc(F)cc1.
What is the InChIKey of N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-5-(4-fluorophenyl)-1H-pyrazole-4-carboxamide?
The InChIKey is HWTXLLNFEDCTJC-MAUKXSAKSA-N. The full InChI is InChI=1S/C20H25FN4O/c21-16-8-6-14(7-9-16)19-17(13-23-24-19)20(26)22-12-15-4-3-11-25-10-2-1-5-18(15)25/h6-9,13,15,18H,1-5,10-12H2,(H,22,26)(H,23,24)/t15-,18+/m0/s1.
What are the key properties of N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-5-(4-fluorophenyl)-1H-pyrazole-4-carboxamide?
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-5-(4-fluorophenyl)-1H-pyrazole-4-carboxamide has a molecular weight of 356.44 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-5-(4-fluorophenyl)-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 99989836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).