4-[(4-chloro-1-propan-2-ylpyrazol-5-yl)-hydroxymethyl]benzonitrile

C14H14ClN3O — CID 114637563

IUPAC4-[(4-chloro-1-propan-2-ylpyrazol-5-yl)-hydroxymethyl]benzonitrile
SMILESCC(C)n1ncc(Cl)c1C(O)c1ccc(C#N)cc1
InChIInChI=1S/C14H14ClN3O/c1-9(2)18-13(12(15)8-17-18)14(19)11-5-3-10(7-16)4-6-11/h3-6,8-9,14,19H,1-2H3
InChIKeyAHKFGHKSCWBRQO-UHFFFAOYSA-N
MW275.74 g/mol
LogP3.07
Rot. Bonds3

About 4-[(4-chloro-1-propan-2-ylpyrazol-5-yl)-hydroxymethyl]benzonitrile

4-[(4-chloro-1-propan-2-ylpyrazol-5-yl)-hydroxymethyl]benzonitrile (PubChem CID 114637563) has the molecular formula C14H14ClN3O and a molecular weight of 275.74 g/mol. Its IUPAC name is 4-[(4-chloro-1-propan-2-ylpyrazol-5-yl)-hydroxymethyl]benzonitrile.

Molecular Properties

Compound Name4-[(4-chloro-1-propan-2-ylpyrazol-5-yl)-hydroxymethyl]benzonitrile
PubChem CID114637563
Molecular FormulaC14H14ClN3O
Molecular Weight275.74 g/mol
Exact Mass275.08
IUPAC Name4-[(4-chloro-1-propan-2-ylpyrazol-5-yl)-hydroxymethyl]benzonitrile
SMILESCC(C)n1ncc(Cl)c1C(O)c1ccc(C#N)cc1
InChIInChI=1S/C14H14ClN3O/c1-9(2)18-13(12(15)8-17-18)14(19)11-5-3-10(7-16)4-6-11/h3-6,8-9,14,19H,1-2H3
InChIKeyAHKFGHKSCWBRQO-UHFFFAOYSA-N
XLogP3.07
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.74
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3-chloro-4-methoxyphenyl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanol
CID 114636145
(4-chloro-1-propan-2-ylpyrazol-5-yl)-(3,4-difluorophenyl)methanol
CID 114634816
(4-chloro-1-propan-2-ylpyrazol-5-yl)-pyridazin-4-ylmethanol
CID 105128171
(4-chloro-1-propan-2-ylpyrazol-5-yl)-(3,5-difluorophenyl)methanol
CID 114643216
(4-chloro-1-propan-2-ylpyrazol-5-yl)-(3,4,5-trifluorophenyl)methanol
CID 114635272
(4-chloro-1-propan-2-ylpyrazol-5-yl)-[3-(trifluoromethyl)phenyl]methanol
CID 114635032
4-[(S)-(4-chloro-3-pyridinyl)-hydroxymethyl]benzonitrile
CID 125469182
(5-bromofuran-2-yl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanol
CID 114634295
4-[(4-cyanophenyl)-hydroxymethyl]benzonitrile;ethane
CID 143811392
(4-chloro-1-propan-2-ylpyrazol-5-yl)-(2,5-dimethylphenyl)methanol
CID 114634943
(4-chloro-1-propan-2-ylpyrazol-5-yl)-(2,4-dimethylphenyl)methanol
CID 114634928
2-amino-1-(4-chloro-1-propan-2-ylpyrazol-5-yl)propan-1-ol
CID 164658431

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-1-propan-2-ylpyrazol-5-yl)-hydroxymethyl]benzonitrile?
The IUPAC name of 4-[(4-chloro-1-propan-2-ylpyrazol-5-yl)-hydroxymethyl]benzonitrile (CID 114637563) is 4-[(4-chloro-1-propan-2-ylpyrazol-5-yl)-hydroxymethyl]benzonitrile.
What is the SMILES notation for 4-[(4-chloro-1-propan-2-ylpyrazol-5-yl)-hydroxymethyl]benzonitrile?
The canonical SMILES for 4-[(4-chloro-1-propan-2-ylpyrazol-5-yl)-hydroxymethyl]benzonitrile is CC(C)n1ncc(Cl)c1C(O)c1ccc(C#N)cc1.
What is the InChIKey of 4-[(4-chloro-1-propan-2-ylpyrazol-5-yl)-hydroxymethyl]benzonitrile?
The InChIKey is AHKFGHKSCWBRQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O/c1-9(2)18-13(12(15)8-17-18)14(19)11-5-3-10(7-16)4-6-11/h3-6,8-9,14,19H,1-2H3.
What are the key properties of 4-[(4-chloro-1-propan-2-ylpyrazol-5-yl)-hydroxymethyl]benzonitrile?
4-[(4-chloro-1-propan-2-ylpyrazol-5-yl)-hydroxymethyl]benzonitrile has a molecular weight of 275.74 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-1-propan-2-ylpyrazol-5-yl)-hydroxymethyl]benzonitrile is sourced from PubChem (CID 114637563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).