2-[1-(4-propoxy-2-pyridinyl)pyrazol-4-yl]acetonitrile

C13H14N4O — CID 167533387

IUPAC2-[1-(4-propoxy-2-pyridinyl)pyrazol-4-yl]acetonitrile
SMILESCCCOc1ccnc(-n2cc(CC#N)cn2)c1
InChIInChI=1S/C13H14N4O/c1-2-7-18-12-4-6-15-13(8-12)17-10-11(3-5-14)9-16-17/h4,6,8-10H,2-3,7H2,1H3
InChIKeyKAFGJUBKUQSHFJ-UHFFFAOYSA-N
MW242.28 g/mol
LogP2.12
Rot. Bonds5

About 2-[1-(4-propoxy-2-pyridinyl)pyrazol-4-yl]acetonitrile

2-[1-(4-propoxy-2-pyridinyl)pyrazol-4-yl]acetonitrile (PubChem CID 167533387) has the molecular formula C13H14N4O and a molecular weight of 242.28 g/mol. Its IUPAC name is 2-[1-(4-propoxy-2-pyridinyl)pyrazol-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(4-propoxy-2-pyridinyl)pyrazol-4-yl]acetonitrile
PubChem CID167533387
Molecular FormulaC13H14N4O
Molecular Weight242.28 g/mol
Exact Mass242.12
IUPAC Name2-[1-(4-propoxy-2-pyridinyl)pyrazol-4-yl]acetonitrile
SMILESCCCOc1ccnc(-n2cc(CC#N)cn2)c1
InChIInChI=1S/C13H14N4O/c1-2-7-18-12-4-6-15-13(8-12)17-10-11(3-5-14)9-16-17/h4,6,8-10H,2-3,7H2,1H3
InChIKeyKAFGJUBKUQSHFJ-UHFFFAOYSA-N
XLogP2.12
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-propoxy-2-pyridinyl)pyrazol-4-yl]acetonitrile?
The IUPAC name of 2-[1-(4-propoxy-2-pyridinyl)pyrazol-4-yl]acetonitrile (CID 167533387) is 2-[1-(4-propoxy-2-pyridinyl)pyrazol-4-yl]acetonitrile.
What is the SMILES notation for 2-[1-(4-propoxy-2-pyridinyl)pyrazol-4-yl]acetonitrile?
The canonical SMILES for 2-[1-(4-propoxy-2-pyridinyl)pyrazol-4-yl]acetonitrile is CCCOc1ccnc(-n2cc(CC#N)cn2)c1.
What is the InChIKey of 2-[1-(4-propoxy-2-pyridinyl)pyrazol-4-yl]acetonitrile?
The InChIKey is KAFGJUBKUQSHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O/c1-2-7-18-12-4-6-15-13(8-12)17-10-11(3-5-14)9-16-17/h4,6,8-10H,2-3,7H2,1H3.
What are the key properties of 2-[1-(4-propoxy-2-pyridinyl)pyrazol-4-yl]acetonitrile?
2-[1-(4-propoxy-2-pyridinyl)pyrazol-4-yl]acetonitrile has a molecular weight of 242.28 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-propoxy-2-pyridinyl)pyrazol-4-yl]acetonitrile is sourced from PubChem (CID 167533387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).