2-[4-[5-[5-chloro-4-(cyanomethoxy)-2-hydroxyphenyl]-1H-pyrazol-4-yl]piperazin-1-yl]acetonitrile

C17H17ClN6O2 — CID 135516868

IUPAC2-[4-[5-[5-chloro-4-(cyanomethoxy)-2-hydroxyphenyl]-1H-pyrazol-4-yl]piperazin-1-yl]acetonitrile
SMILESN#CCOc1cc(O)c(-c2[nH]ncc2N2CCN(CC#N)CC2)cc1Cl
InChIInChI=1S/C17H17ClN6O2/c18-13-9-12(15(25)10-16(13)26-8-2-20)17-14(11-21-22-17)24-6-4-23(3-1-19)5-7-24/h9-11,25H,3-8H2,(H,21,22)
InChIKeyGGGCJZKDKLRJEP-UHFFFAOYSA-N
MW372.82 g/mol
LogP1.98
Rot. Bonds5

About 2-[4-[5-[5-chloro-4-(cyanomethoxy)-2-hydroxyphenyl]-1H-pyrazol-4-yl]piperazin-1-yl]acetonitrile

2-[4-[5-[5-chloro-4-(cyanomethoxy)-2-hydroxyphenyl]-1H-pyrazol-4-yl]piperazin-1-yl]acetonitrile (PubChem CID 135516868) has the molecular formula C17H17ClN6O2 and a molecular weight of 372.82 g/mol. Its IUPAC name is 2-[4-[5-[5-chloro-4-(cyanomethoxy)-2-hydroxyphenyl]-1H-pyrazol-4-yl]piperazin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-[5-[5-chloro-4-(cyanomethoxy)-2-hydroxyphenyl]-1H-pyrazol-4-yl]piperazin-1-yl]acetonitrile
PubChem CID135516868
Molecular FormulaC17H17ClN6O2
Molecular Weight372.82 g/mol
Exact Mass372.11
IUPAC Name2-[4-[5-[5-chloro-4-(cyanomethoxy)-2-hydroxyphenyl]-1H-pyrazol-4-yl]piperazin-1-yl]acetonitrile
SMILESN#CCOc1cc(O)c(-c2[nH]ncc2N2CCN(CC#N)CC2)cc1Cl
InChIInChI=1S/C17H17ClN6O2/c18-13-9-12(15(25)10-16(13)26-8-2-20)17-14(11-21-22-17)24-6-4-23(3-1-19)5-7-24/h9-11,25H,3-8H2,(H,21,22)
InChIKeyGGGCJZKDKLRJEP-UHFFFAOYSA-N
XLogP1.98
TPSA112.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.82
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[5-chloro-4-(cyanomethoxy)-2-hydroxyphenyl]-1H-pyrazol-4-yl]piperazin-1-yl]acetonitrile?
The IUPAC name of 2-[4-[5-[5-chloro-4-(cyanomethoxy)-2-hydroxyphenyl]-1H-pyrazol-4-yl]piperazin-1-yl]acetonitrile (CID 135516868) is 2-[4-[5-[5-chloro-4-(cyanomethoxy)-2-hydroxyphenyl]-1H-pyrazol-4-yl]piperazin-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-[5-[5-chloro-4-(cyanomethoxy)-2-hydroxyphenyl]-1H-pyrazol-4-yl]piperazin-1-yl]acetonitrile?
The canonical SMILES for 2-[4-[5-[5-chloro-4-(cyanomethoxy)-2-hydroxyphenyl]-1H-pyrazol-4-yl]piperazin-1-yl]acetonitrile is N#CCOc1cc(O)c(-c2[nH]ncc2N2CCN(CC#N)CC2)cc1Cl.
What is the InChIKey of 2-[4-[5-[5-chloro-4-(cyanomethoxy)-2-hydroxyphenyl]-1H-pyrazol-4-yl]piperazin-1-yl]acetonitrile?
The InChIKey is GGGCJZKDKLRJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN6O2/c18-13-9-12(15(25)10-16(13)26-8-2-20)17-14(11-21-22-17)24-6-4-23(3-1-19)5-7-24/h9-11,25H,3-8H2,(H,21,22).
What are the key properties of 2-[4-[5-[5-chloro-4-(cyanomethoxy)-2-hydroxyphenyl]-1H-pyrazol-4-yl]piperazin-1-yl]acetonitrile?
2-[4-[5-[5-chloro-4-(cyanomethoxy)-2-hydroxyphenyl]-1H-pyrazol-4-yl]piperazin-1-yl]acetonitrile has a molecular weight of 372.82 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[5-chloro-4-(cyanomethoxy)-2-hydroxyphenyl]-1H-pyrazol-4-yl]piperazin-1-yl]acetonitrile is sourced from PubChem (CID 135516868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).