cis-(1S,3R)-N-[1-(2-aminoethyl)-3-phenylpyrazol-5-yl]-3-methylcyclohexane-1-carboxamide

C19H26N4O — CID 178156210

IUPACcis-(1S,3R)-N-[1-(2-aminoethyl)-3-phenylpyrazol-5-yl]-3-methylcyclohexane-1-carboxamide
SMILESC[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3ccccc3)nn2CCN)C1
InChIInChI=1S/C19H26N4O/c1-14-6-5-9-16(12-14)19(24)21-18-13-17(22-23(18)11-10-20)15-7-3-2-4-8-15/h2-4,7-8,13-14,16H,5-6,9-12,20H2,1H3,(H,21,24)/t14-,16+/m1/s1
InChIKeyPOLHACJALXXTNY-ZBFHGGJFSA-N
MW326.44 g/mol
LogP3.27
Rot. Bonds5

About cis-(1S,3R)-N-[1-(2-aminoethyl)-3-phenylpyrazol-5-yl]-3-methylcyclohexane-1-carboxamide

cis-(1S,3R)-N-[1-(2-aminoethyl)-3-phenylpyrazol-5-yl]-3-methylcyclohexane-1-carboxamide (PubChem CID 178156210) has the molecular formula C19H26N4O and a molecular weight of 326.44 g/mol. Its IUPAC name is cis-(1S,3R)-N-[1-(2-aminoethyl)-3-phenylpyrazol-5-yl]-3-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,3R)-N-[1-(2-aminoethyl)-3-phenylpyrazol-5-yl]-3-methylcyclohexane-1-carboxamide
PubChem CID178156210
Molecular FormulaC19H26N4O
Molecular Weight326.44 g/mol
Exact Mass326.21
IUPAC Namecis-(1S,3R)-N-[1-(2-aminoethyl)-3-phenylpyrazol-5-yl]-3-methylcyclohexane-1-carboxamide
SMILESC[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3ccccc3)nn2CCN)C1
InChIInChI=1S/C19H26N4O/c1-14-6-5-9-16(12-14)19(24)21-18-13-17(22-23(18)11-10-20)15-7-3-2-4-8-15/h2-4,7-8,13-14,16H,5-6,9-12,20H2,1H3,(H,21,24)/t14-,16+/m1/s1
InChIKeyPOLHACJALXXTNY-ZBFHGGJFSA-N
XLogP3.27
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-acetyl-N-[3-(4-chlorophenyl)-1-(2-hydroxyethyl)pyrazol-5-yl]piperidine-3-carboxamide
CID 126774750
[(3S)-3-methylcyclohexyl]-phenylmethanone
CID 134867416
2-[5-(cyclobutanecarbonylamino)-3-methylpyrazol-1-yl]acetic acid
CID 154846411
N-(4-chlorophenyl)-3-methylcyclohexane-1-carboxamide;propane
CID 142985904
N-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)cyclopropanecarboxamide
CID 134797879
3-[(2-methylpyrazol-3-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 55235020
N-[(2S)-2-amino-2-phenylethyl]-3-methylcyclohexane-1-carboxamide
CID 129071865
3-amino-N-(2-benzyl-5-methylpyrazol-3-yl)cyclopentane-1-carboxamide;hydrochloride
CID 119704830
N-[1-(2-hydroxyethyl)-3-(2-methylphenyl)pyrazol-5-yl]-3-oxocyclobutane-1-carboxamide
CID 110004021
N-[2-[[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylcyclobutanecarboxamide
CID 42740892
(1S,6S)-N-[1-(2-hydroxyethyl)-3-(2-methylphenyl)pyrazol-5-yl]bicyclo[4.1.0]heptane-7-carboxamide
CID 99775066
N-[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl]-N-(2-methylpropyl)cyclobutanecarboxamide
CID 42732235

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-N-[1-(2-aminoethyl)-3-phenylpyrazol-5-yl]-3-methylcyclohexane-1-carboxamide?
The IUPAC name of cis-(1S,3R)-N-[1-(2-aminoethyl)-3-phenylpyrazol-5-yl]-3-methylcyclohexane-1-carboxamide (CID 178156210) is cis-(1S,3R)-N-[1-(2-aminoethyl)-3-phenylpyrazol-5-yl]-3-methylcyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1S,3R)-N-[1-(2-aminoethyl)-3-phenylpyrazol-5-yl]-3-methylcyclohexane-1-carboxamide?
The canonical SMILES for cis-(1S,3R)-N-[1-(2-aminoethyl)-3-phenylpyrazol-5-yl]-3-methylcyclohexane-1-carboxamide is C[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3ccccc3)nn2CCN)C1.
What is the InChIKey of cis-(1S,3R)-N-[1-(2-aminoethyl)-3-phenylpyrazol-5-yl]-3-methylcyclohexane-1-carboxamide?
The InChIKey is POLHACJALXXTNY-ZBFHGGJFSA-N. The full InChI is InChI=1S/C19H26N4O/c1-14-6-5-9-16(12-14)19(24)21-18-13-17(22-23(18)11-10-20)15-7-3-2-4-8-15/h2-4,7-8,13-14,16H,5-6,9-12,20H2,1H3,(H,21,24)/t14-,16+/m1/s1.
What are the key properties of cis-(1S,3R)-N-[1-(2-aminoethyl)-3-phenylpyrazol-5-yl]-3-methylcyclohexane-1-carboxamide?
cis-(1S,3R)-N-[1-(2-aminoethyl)-3-phenylpyrazol-5-yl]-3-methylcyclohexane-1-carboxamide has a molecular weight of 326.44 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-N-[1-(2-aminoethyl)-3-phenylpyrazol-5-yl]-3-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 178156210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).