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

C14H21ClN4 — CID 79624947

IUPAC3-(4-chloro-3-methylpyrazol-1-yl)-1-(propylamino)cyclohexane-1-carbonitrile
SMILESCCCNC1(C#N)CCCC(n2cc(Cl)c(C)n2)C1
InChIInChI=1S/C14H21ClN4/c1-3-7-17-14(10-16)6-4-5-12(8-14)19-9-13(15)11(2)18-19/h9,12,17H,3-8H2,1-2H3
InChIKeyGKTZXUGNWGLIDC-UHFFFAOYSA-N
MW280.80 g/mol
LogP3.22
Rot. Bonds4

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

3-(4-chloro-3-methylpyrazol-1-yl)-1-(propylamino)cyclohexane-1-carbonitrile (PubChem CID 79624947) has the molecular formula C14H21ClN4 and a molecular weight of 280.80 g/mol. Its IUPAC name is 3-(4-chloro-3-methylpyrazol-1-yl)-1-(propylamino)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name3-(4-chloro-3-methylpyrazol-1-yl)-1-(propylamino)cyclohexane-1-carbonitrile
PubChem CID79624947
Molecular FormulaC14H21ClN4
Molecular Weight280.80 g/mol
Exact Mass280.15
IUPAC Name3-(4-chloro-3-methylpyrazol-1-yl)-1-(propylamino)cyclohexane-1-carbonitrile
SMILESCCCNC1(C#N)CCCC(n2cc(Cl)c(C)n2)C1
InChIInChI=1S/C14H21ClN4/c1-3-7-17-14(10-16)6-4-5-12(8-14)19-9-13(15)11(2)18-19/h9,12,17H,3-8H2,1-2H3
InChIKeyGKTZXUGNWGLIDC-UHFFFAOYSA-N
XLogP3.22
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.80
LogP ≤ 53.22
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-(propylamino)cyclohexane-1-carbonitrile?
The IUPAC name of 3-(4-chloro-3-methylpyrazol-1-yl)-1-(propylamino)cyclohexane-1-carbonitrile (CID 79624947) is 3-(4-chloro-3-methylpyrazol-1-yl)-1-(propylamino)cyclohexane-1-carbonitrile.
What is the SMILES notation for 3-(4-chloro-3-methylpyrazol-1-yl)-1-(propylamino)cyclohexane-1-carbonitrile?
The canonical SMILES for 3-(4-chloro-3-methylpyrazol-1-yl)-1-(propylamino)cyclohexane-1-carbonitrile is CCCNC1(C#N)CCCC(n2cc(Cl)c(C)n2)C1.
What is the InChIKey of 3-(4-chloro-3-methylpyrazol-1-yl)-1-(propylamino)cyclohexane-1-carbonitrile?
The InChIKey is GKTZXUGNWGLIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN4/c1-3-7-17-14(10-16)6-4-5-12(8-14)19-9-13(15)11(2)18-19/h9,12,17H,3-8H2,1-2H3.
What are the key properties of 3-(4-chloro-3-methylpyrazol-1-yl)-1-(propylamino)cyclohexane-1-carbonitrile?
3-(4-chloro-3-methylpyrazol-1-yl)-1-(propylamino)cyclohexane-1-carbonitrile has a molecular weight of 280.80 g/mol, XLogP of 3.22, 4 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-(propylamino)cyclohexane-1-carbonitrile is sourced from PubChem (CID 79624947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).