cis-(1S,3R)-N-[5-(2-fluorophenyl)-1H-pyrazol-4-yl]-3-methylcyclohexane-1-carboxamide

C17H20FN3O — CID 100742207

IUPACcis-(1S,3R)-N-[5-(2-fluorophenyl)-1H-pyrazol-4-yl]-3-methylcyclohexane-1-carboxamide
SMILESC[C@@H]1CCC[C@H](C(=O)Nc2cn[nH]c2-c2ccccc2F)C1
InChIInChI=1S/C17H20FN3O/c1-11-5-4-6-12(9-11)17(22)20-15-10-19-21-16(15)13-7-2-3-8-14(13)18/h2-3,7-8,10-12H,4-6,9H2,1H3,(H,19,21)(H,20,22)/t11-,12+/m1/s1
InChIKeyCHOFGFJSKMKTLN-NEPJUHHUSA-N
MW301.36 g/mol
LogP3.98
Rot. Bonds3

About cis-(1S,3R)-N-[5-(2-fluorophenyl)-1H-pyrazol-4-yl]-3-methylcyclohexane-1-carboxamide

cis-(1S,3R)-N-[5-(2-fluorophenyl)-1H-pyrazol-4-yl]-3-methylcyclohexane-1-carboxamide (PubChem CID 100742207) has the molecular formula C17H20FN3O and a molecular weight of 301.36 g/mol. Its IUPAC name is cis-(1S,3R)-N-[5-(2-fluorophenyl)-1H-pyrazol-4-yl]-3-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,3R)-N-[5-(2-fluorophenyl)-1H-pyrazol-4-yl]-3-methylcyclohexane-1-carboxamide
PubChem CID100742207
Molecular FormulaC17H20FN3O
Molecular Weight301.36 g/mol
Exact Mass301.16
IUPAC Namecis-(1S,3R)-N-[5-(2-fluorophenyl)-1H-pyrazol-4-yl]-3-methylcyclohexane-1-carboxamide
SMILESC[C@@H]1CCC[C@H](C(=O)Nc2cn[nH]c2-c2ccccc2F)C1
InChIInChI=1S/C17H20FN3O/c1-11-5-4-6-12(9-11)17(22)20-15-10-19-21-16(15)13-7-2-3-8-14(13)18/h2-3,7-8,10-12H,4-6,9H2,1H3,(H,19,21)(H,20,22)/t11-,12+/m1/s1
InChIKeyCHOFGFJSKMKTLN-NEPJUHHUSA-N
XLogP3.98
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-N-[5-(2-fluorophenyl)-1H-pyrazol-4-yl]-3-methylcyclohexane-1-carboxamide?
The IUPAC name of cis-(1S,3R)-N-[5-(2-fluorophenyl)-1H-pyrazol-4-yl]-3-methylcyclohexane-1-carboxamide (CID 100742207) is cis-(1S,3R)-N-[5-(2-fluorophenyl)-1H-pyrazol-4-yl]-3-methylcyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1S,3R)-N-[5-(2-fluorophenyl)-1H-pyrazol-4-yl]-3-methylcyclohexane-1-carboxamide?
The canonical SMILES for cis-(1S,3R)-N-[5-(2-fluorophenyl)-1H-pyrazol-4-yl]-3-methylcyclohexane-1-carboxamide is C[C@@H]1CCC[C@H](C(=O)Nc2cn[nH]c2-c2ccccc2F)C1.
What is the InChIKey of cis-(1S,3R)-N-[5-(2-fluorophenyl)-1H-pyrazol-4-yl]-3-methylcyclohexane-1-carboxamide?
The InChIKey is CHOFGFJSKMKTLN-NEPJUHHUSA-N. The full InChI is InChI=1S/C17H20FN3O/c1-11-5-4-6-12(9-11)17(22)20-15-10-19-21-16(15)13-7-2-3-8-14(13)18/h2-3,7-8,10-12H,4-6,9H2,1H3,(H,19,21)(H,20,22)/t11-,12+/m1/s1.
What are the key properties of cis-(1S,3R)-N-[5-(2-fluorophenyl)-1H-pyrazol-4-yl]-3-methylcyclohexane-1-carboxamide?
cis-(1S,3R)-N-[5-(2-fluorophenyl)-1H-pyrazol-4-yl]-3-methylcyclohexane-1-carboxamide has a molecular weight of 301.36 g/mol, XLogP of 3.98, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-N-[5-(2-fluorophenyl)-1H-pyrazol-4-yl]-3-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 100742207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).