2-chloro-4-[4-(1-methylpyrazol-3-yl)cyclohexyl]oxybenzonitrile

C17H18ClN3O — CID 134413704

IUPAC2-chloro-4-[4-(1-methylpyrazol-3-yl)cyclohexyl]oxybenzonitrile
SMILESCn1ccc(C2CCC(Oc3ccc(C#N)c(Cl)c3)CC2)n1
InChIInChI=1S/C17H18ClN3O/c1-21-9-8-17(20-21)12-2-5-14(6-3-12)22-15-7-4-13(11-19)16(18)10-15/h4,7-10,12,14H,2-3,5-6H2,1H3
InChIKeyXENOKGCXBSREHH-UHFFFAOYSA-N
MW315.80 g/mol
LogP4.05
Rot. Bonds3

About 2-chloro-4-[4-(1-methylpyrazol-3-yl)cyclohexyl]oxybenzonitrile

2-chloro-4-[4-(1-methylpyrazol-3-yl)cyclohexyl]oxybenzonitrile (PubChem CID 134413704) has the molecular formula C17H18ClN3O and a molecular weight of 315.80 g/mol. Its IUPAC name is 2-chloro-4-[4-(1-methylpyrazol-3-yl)cyclohexyl]oxybenzonitrile.

Molecular Properties

Compound Name2-chloro-4-[4-(1-methylpyrazol-3-yl)cyclohexyl]oxybenzonitrile
PubChem CID134413704
Molecular FormulaC17H18ClN3O
Molecular Weight315.80 g/mol
Exact Mass315.11
IUPAC Name2-chloro-4-[4-(1-methylpyrazol-3-yl)cyclohexyl]oxybenzonitrile
SMILESCn1ccc(C2CCC(Oc3ccc(C#N)c(Cl)c3)CC2)n1
InChIInChI=1S/C17H18ClN3O/c1-21-9-8-17(20-21)12-2-5-14(6-3-12)22-15-7-4-13(11-19)16(18)10-15/h4,7-10,12,14H,2-3,5-6H2,1H3
InChIKeyXENOKGCXBSREHH-UHFFFAOYSA-N
XLogP4.05
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-4-[4-(1-methyl-5-sulfanylimidazol-2-yl)cyclohexyl]oxybenzonitrile
CID 134413709
2-chloro-4-[(1R,3R)-3-methylcyclohexyl]oxybenzonitrile
CID 58587579
2-chloro-4-(1-methylpyrazol-3-yl)benzonitrile
CID 134414375
4-[4-(2-bromoacetyl)cyclohexyl]oxy-2-chlorobenzonitrile
CID 134441275
methyl 4-[3-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyrazol-1-yl]cyclohexane-1-carboxylate
CID 155219241
tert-butyl N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-N-methylcarbamate
CID 155321924
2-chloro-4-[1-[4-(2-methylpropanoyl)phenyl]piperidin-4-yl]oxybenzonitrile
CID 162438843
2-chloro-4-[(3-cyclopropyl-5-iodo-4,5-dihydro-1H-pyrazol-4-yl)oxy]benzonitrile
CID 89224664
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-4-propan-2-ylbenzenesulfonamide
CID 169022571
(4-ethylphenyl) 4-(3-chloro-4-cyanophenoxy)piperidine-1-carboxylate
CID 162438921
2-chloro-5-cyclohexyloxybenzonitrile
CID 144584681
5-bromo-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyrimidine-2-carboxamide
CID 155212972

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[4-(1-methylpyrazol-3-yl)cyclohexyl]oxybenzonitrile?
The IUPAC name of 2-chloro-4-[4-(1-methylpyrazol-3-yl)cyclohexyl]oxybenzonitrile (CID 134413704) is 2-chloro-4-[4-(1-methylpyrazol-3-yl)cyclohexyl]oxybenzonitrile.
What is the SMILES notation for 2-chloro-4-[4-(1-methylpyrazol-3-yl)cyclohexyl]oxybenzonitrile?
The canonical SMILES for 2-chloro-4-[4-(1-methylpyrazol-3-yl)cyclohexyl]oxybenzonitrile is Cn1ccc(C2CCC(Oc3ccc(C#N)c(Cl)c3)CC2)n1.
What is the InChIKey of 2-chloro-4-[4-(1-methylpyrazol-3-yl)cyclohexyl]oxybenzonitrile?
The InChIKey is XENOKGCXBSREHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O/c1-21-9-8-17(20-21)12-2-5-14(6-3-12)22-15-7-4-13(11-19)16(18)10-15/h4,7-10,12,14H,2-3,5-6H2,1H3.
What are the key properties of 2-chloro-4-[4-(1-methylpyrazol-3-yl)cyclohexyl]oxybenzonitrile?
2-chloro-4-[4-(1-methylpyrazol-3-yl)cyclohexyl]oxybenzonitrile has a molecular weight of 315.80 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[4-(1-methylpyrazol-3-yl)cyclohexyl]oxybenzonitrile is sourced from PubChem (CID 134413704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).