3-(4-chloro-3-methylpyrazol-1-yl)-1-(cyclopropylamino)cyclohexane-1-carbonitrile

C14H19ClN4 — CID 79625016

IUPAC3-(4-chloro-3-methylpyrazol-1-yl)-1-(cyclopropylamino)cyclohexane-1-carbonitrile
SMILESCc1nn(C2CCCC(C#N)(NC3CC3)C2)cc1Cl
InChIInChI=1S/C14H19ClN4/c1-10-13(15)8-19(18-10)12-3-2-6-14(7-12,9-16)17-11-4-5-11/h8,11-12,17H,2-7H2,1H3
InChIKeyXRSVIXAMXDECDT-UHFFFAOYSA-N
MW278.79 g/mol
LogP2.97
Rot. Bonds3

About 3-(4-chloro-3-methylpyrazol-1-yl)-1-(cyclopropylamino)cyclohexane-1-carbonitrile

3-(4-chloro-3-methylpyrazol-1-yl)-1-(cyclopropylamino)cyclohexane-1-carbonitrile (PubChem CID 79625016) has the molecular formula C14H19ClN4 and a molecular weight of 278.79 g/mol. Its IUPAC name is 3-(4-chloro-3-methylpyrazol-1-yl)-1-(cyclopropylamino)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name3-(4-chloro-3-methylpyrazol-1-yl)-1-(cyclopropylamino)cyclohexane-1-carbonitrile
PubChem CID79625016
Molecular FormulaC14H19ClN4
Molecular Weight278.79 g/mol
Exact Mass278.13
IUPAC Name3-(4-chloro-3-methylpyrazol-1-yl)-1-(cyclopropylamino)cyclohexane-1-carbonitrile
SMILESCc1nn(C2CCCC(C#N)(NC3CC3)C2)cc1Cl
InChIInChI=1S/C14H19ClN4/c1-10-13(15)8-19(18-10)12-3-2-6-14(7-12,9-16)17-11-4-5-11/h8,11-12,17H,2-7H2,1H3
InChIKeyXRSVIXAMXDECDT-UHFFFAOYSA-N
XLogP2.97
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.79
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-methylpyrazol-1-yl)-1-(cyclopropylamino)cyclohexane-1-carbonitrile?
The IUPAC name of 3-(4-chloro-3-methylpyrazol-1-yl)-1-(cyclopropylamino)cyclohexane-1-carbonitrile (CID 79625016) is 3-(4-chloro-3-methylpyrazol-1-yl)-1-(cyclopropylamino)cyclohexane-1-carbonitrile.
What is the SMILES notation for 3-(4-chloro-3-methylpyrazol-1-yl)-1-(cyclopropylamino)cyclohexane-1-carbonitrile?
The canonical SMILES for 3-(4-chloro-3-methylpyrazol-1-yl)-1-(cyclopropylamino)cyclohexane-1-carbonitrile is Cc1nn(C2CCCC(C#N)(NC3CC3)C2)cc1Cl.
What is the InChIKey of 3-(4-chloro-3-methylpyrazol-1-yl)-1-(cyclopropylamino)cyclohexane-1-carbonitrile?
The InChIKey is XRSVIXAMXDECDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN4/c1-10-13(15)8-19(18-10)12-3-2-6-14(7-12,9-16)17-11-4-5-11/h8,11-12,17H,2-7H2,1H3.
What are the key properties of 3-(4-chloro-3-methylpyrazol-1-yl)-1-(cyclopropylamino)cyclohexane-1-carbonitrile?
3-(4-chloro-3-methylpyrazol-1-yl)-1-(cyclopropylamino)cyclohexane-1-carbonitrile has a molecular weight of 278.79 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-methylpyrazol-1-yl)-1-(cyclopropylamino)cyclohexane-1-carbonitrile is sourced from PubChem (CID 79625016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).