2-[5-[(2-butoxy-4-chlorophenyl)methoxy]pyrazol-1-yl]pyridine-4-carbonitrile

C20H19ClN4O2 — CID 86725595

IUPAC2-[5-[(2-butoxy-4-chlorophenyl)methoxy]pyrazol-1-yl]pyridine-4-carbonitrile
SMILESCCCCOc1cc(Cl)ccc1COc1ccnn1-c1cc(C#N)ccn1
InChIInChI=1S/C20H19ClN4O2/c1-2-3-10-26-18-12-17(21)5-4-16(18)14-27-20-7-9-24-25(20)19-11-15(13-22)6-8-23-19/h4-9,11-12H,2-3,10,14H2,1H3
InChIKeyKHIQHMGZXUUGQT-UHFFFAOYSA-N
MW382.85 g/mol
LogP4.55
Rot. Bonds8

About 2-[5-[(2-butoxy-4-chlorophenyl)methoxy]pyrazol-1-yl]pyridine-4-carbonitrile

2-[5-[(2-butoxy-4-chlorophenyl)methoxy]pyrazol-1-yl]pyridine-4-carbonitrile (PubChem CID 86725595) has the molecular formula C20H19ClN4O2 and a molecular weight of 382.85 g/mol. Its IUPAC name is 2-[5-[(2-butoxy-4-chlorophenyl)methoxy]pyrazol-1-yl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[5-[(2-butoxy-4-chlorophenyl)methoxy]pyrazol-1-yl]pyridine-4-carbonitrile
PubChem CID86725595
Molecular FormulaC20H19ClN4O2
Molecular Weight382.85 g/mol
Exact Mass382.12
IUPAC Name2-[5-[(2-butoxy-4-chlorophenyl)methoxy]pyrazol-1-yl]pyridine-4-carbonitrile
SMILESCCCCOc1cc(Cl)ccc1COc1ccnn1-c1cc(C#N)ccn1
InChIInChI=1S/C20H19ClN4O2/c1-2-3-10-26-18-12-17(21)5-4-16(18)14-27-20-7-9-24-25(20)19-11-15(13-22)6-8-23-19/h4-9,11-12H,2-3,10,14H2,1H3
InChIKeyKHIQHMGZXUUGQT-UHFFFAOYSA-N
XLogP4.55
TPSA72.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.85
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[5-[[4-chloro-2-(2-methoxyethoxy)phenyl]methoxy]pyrazol-1-yl]pyridine-4-carbonitrile
CID 86725603
2-[5-[[4-chloro-2-(1-phenylethoxy)phenyl]methoxy]pyrazol-1-yl]pyridine-4-carbonitrile
CID 86725633
ethane;2-[5-[(2-methoxy-4-methylphenyl)methoxy]pyrazol-1-yl]pyridine-4-carbonitrile
CID 144641810
2-[5-[[4-chloro-2-[2-(4-fluorophenyl)ethyl]phenyl]methoxy]pyrazol-1-yl]pyridine-4-carbonitrile
CID 86725614
2-[5-[(2,4-dimethylphenyl)methoxy]pyrazol-1-yl]pyridine-4-carbonitrile
CID 86725627
2-[5-[(2,4-difluorophenyl)methoxy]pyrazol-1-yl]pyridine-4-carbonitrile
CID 86725551
2-[5-[(4-iodo-2-methylphenyl)methoxy]pyrazol-1-yl]pyridine-4-carbonitrile
CID 86725644
2-[5-[(4-ethylphenyl)methoxy]pyrazol-1-yl]pyridine-4-carbonitrile
CID 86725529
2-[5-[[4-chloro-2-(2-phenylethoxy)phenyl]methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid
CID 90205285
2-[5-[(3-methoxyphenyl)methoxy]pyrazol-1-yl]pyridine-4-carbonitrile
CID 86725514
2-[5-[[4-chloro-2-(2,2,2-trifluoroethoxy)phenyl]methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid
CID 90205315
2-[5-[(3-bromophenyl)methoxy]pyrazol-1-yl]pyridine-4-carbonitrile
CID 86725536

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2-butoxy-4-chlorophenyl)methoxy]pyrazol-1-yl]pyridine-4-carbonitrile?
The IUPAC name of 2-[5-[(2-butoxy-4-chlorophenyl)methoxy]pyrazol-1-yl]pyridine-4-carbonitrile (CID 86725595) is 2-[5-[(2-butoxy-4-chlorophenyl)methoxy]pyrazol-1-yl]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[5-[(2-butoxy-4-chlorophenyl)methoxy]pyrazol-1-yl]pyridine-4-carbonitrile?
The canonical SMILES for 2-[5-[(2-butoxy-4-chlorophenyl)methoxy]pyrazol-1-yl]pyridine-4-carbonitrile is CCCCOc1cc(Cl)ccc1COc1ccnn1-c1cc(C#N)ccn1.
What is the InChIKey of 2-[5-[(2-butoxy-4-chlorophenyl)methoxy]pyrazol-1-yl]pyridine-4-carbonitrile?
The InChIKey is KHIQHMGZXUUGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O2/c1-2-3-10-26-18-12-17(21)5-4-16(18)14-27-20-7-9-24-25(20)19-11-15(13-22)6-8-23-19/h4-9,11-12H,2-3,10,14H2,1H3.
What are the key properties of 2-[5-[(2-butoxy-4-chlorophenyl)methoxy]pyrazol-1-yl]pyridine-4-carbonitrile?
2-[5-[(2-butoxy-4-chlorophenyl)methoxy]pyrazol-1-yl]pyridine-4-carbonitrile has a molecular weight of 382.85 g/mol, XLogP of 4.55, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2-butoxy-4-chlorophenyl)methoxy]pyrazol-1-yl]pyridine-4-carbonitrile is sourced from PubChem (CID 86725595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).