cis-(1R,3S)-3-(3-pyrazol-1-ylpropylamino)cyclohexane-1-carbonitrile

C13H20N4 — CID 99777730

IUPACcis-(1R,3S)-3-(3-pyrazol-1-ylpropylamino)cyclohexane-1-carbonitrile
SMILESN#C[C@@H]1CCC[C@H](NCCCn2cccn2)C1
InChIInChI=1S/C13H20N4/c14-11-12-4-1-5-13(10-12)15-6-2-8-17-9-3-7-16-17/h3,7,9,12-13,15H,1-2,4-6,8,10H2/t12-,13+/m1/s1
InChIKeyLQCWUNMDNCWZAU-OLZOCXBDSA-N
MW232.33 g/mol
LogP1.95
Rot. Bonds5

About cis-(1R,3S)-3-(3-pyrazol-1-ylpropylamino)cyclohexane-1-carbonitrile

cis-(1R,3S)-3-(3-pyrazol-1-ylpropylamino)cyclohexane-1-carbonitrile (PubChem CID 99777730) has the molecular formula C13H20N4 and a molecular weight of 232.33 g/mol. Its IUPAC name is cis-(1R,3S)-3-(3-pyrazol-1-ylpropylamino)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Namecis-(1R,3S)-3-(3-pyrazol-1-ylpropylamino)cyclohexane-1-carbonitrile
PubChem CID99777730
Molecular FormulaC13H20N4
Molecular Weight232.33 g/mol
Exact Mass232.17
IUPAC Namecis-(1R,3S)-3-(3-pyrazol-1-ylpropylamino)cyclohexane-1-carbonitrile
SMILESN#C[C@@H]1CCC[C@H](NCCCn2cccn2)C1
InChIInChI=1S/C13H20N4/c14-11-12-4-1-5-13(10-12)15-6-2-8-17-9-3-7-16-17/h3,7,9,12-13,15H,1-2,4-6,8,10H2/t12-,13+/m1/s1
InChIKeyLQCWUNMDNCWZAU-OLZOCXBDSA-N
XLogP1.95
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-cyclopropyl-N-(3-pyrazol-1-ylpropyl)cyclohexan-1-amine
CID 115708654
1-N-(2-pyrazol-1-ylethyl)cyclohexane-1,3-diamine
CID 79458214
4-methyl-N-(3-pyrazol-1-ylpropyl)cyclohexan-1-amine
CID 115651935
1-ethyl-N-(3-pyrazol-1-ylpropyl)azepan-4-amine
CID 113412467
N-(2-pyrazol-1-ylethyl)-3-(trifluoromethyl)cyclohexan-1-amine
CID 64759430
N-(3-pyrazol-1-ylpropyl)cyclohex-2-en-1-amine
CID 107907905
4-(3-pyrazol-1-ylpropylamino)piperidine-1-carboxamide
CID 112698622
2-methylsulfonyl-N-(3-pyrazol-1-ylpropyl)cyclopentan-1-amine
CID 91636175
trans-(1R,2R)-2-methylsulfonyl-N-(3-pyrazol-1-ylpropyl)cyclopentan-1-amine
CID 99638037
N-(dicyclopropylmethyl)-3-pyrazol-1-ylpropan-1-amine
CID 115708587
2-(3-pyrazol-1-ylpropylamino)cyclobutane-1-carboxylic acid
CID 103263462
(3S)-1-[(2-fluorophenyl)methyl]-N-(3-pyrazol-1-ylpropyl)piperidin-3-amine
CID 28954232

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-(3-pyrazol-1-ylpropylamino)cyclohexane-1-carbonitrile?
The IUPAC name of cis-(1R,3S)-3-(3-pyrazol-1-ylpropylamino)cyclohexane-1-carbonitrile (CID 99777730) is cis-(1R,3S)-3-(3-pyrazol-1-ylpropylamino)cyclohexane-1-carbonitrile.
What is the SMILES notation for cis-(1R,3S)-3-(3-pyrazol-1-ylpropylamino)cyclohexane-1-carbonitrile?
The canonical SMILES for cis-(1R,3S)-3-(3-pyrazol-1-ylpropylamino)cyclohexane-1-carbonitrile is N#C[C@@H]1CCC[C@H](NCCCn2cccn2)C1.
What is the InChIKey of cis-(1R,3S)-3-(3-pyrazol-1-ylpropylamino)cyclohexane-1-carbonitrile?
The InChIKey is LQCWUNMDNCWZAU-OLZOCXBDSA-N. The full InChI is InChI=1S/C13H20N4/c14-11-12-4-1-5-13(10-12)15-6-2-8-17-9-3-7-16-17/h3,7,9,12-13,15H,1-2,4-6,8,10H2/t12-,13+/m1/s1.
What are the key properties of cis-(1R,3S)-3-(3-pyrazol-1-ylpropylamino)cyclohexane-1-carbonitrile?
cis-(1R,3S)-3-(3-pyrazol-1-ylpropylamino)cyclohexane-1-carbonitrile has a molecular weight of 232.33 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-(3-pyrazol-1-ylpropylamino)cyclohexane-1-carbonitrile is sourced from PubChem (CID 99777730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).