3-[(4-bromo-1-propylpyrazol-5-yl)-hydroxymethyl]benzonitrile

C14H14BrN3O — CID 114637584

IUPAC3-[(4-bromo-1-propylpyrazol-5-yl)-hydroxymethyl]benzonitrile
SMILESCCCn1ncc(Br)c1C(O)c1cccc(C#N)c1
InChIInChI=1S/C14H14BrN3O/c1-2-6-18-13(12(15)9-17-18)14(19)11-5-3-4-10(7-11)8-16/h3-5,7,9,14,19H,2,6H2,1H3
InChIKeyHXOXBDDSMBIEQK-UHFFFAOYSA-N
MW320.19 g/mol
LogP3.01
Rot. Bonds4

About 3-[(4-bromo-1-propylpyrazol-5-yl)-hydroxymethyl]benzonitrile

3-[(4-bromo-1-propylpyrazol-5-yl)-hydroxymethyl]benzonitrile (PubChem CID 114637584) has the molecular formula C14H14BrN3O and a molecular weight of 320.19 g/mol. Its IUPAC name is 3-[(4-bromo-1-propylpyrazol-5-yl)-hydroxymethyl]benzonitrile.

Molecular Properties

Compound Name3-[(4-bromo-1-propylpyrazol-5-yl)-hydroxymethyl]benzonitrile
PubChem CID114637584
Molecular FormulaC14H14BrN3O
Molecular Weight320.19 g/mol
Exact Mass319.03
IUPAC Name3-[(4-bromo-1-propylpyrazol-5-yl)-hydroxymethyl]benzonitrile
SMILESCCCn1ncc(Br)c1C(O)c1cccc(C#N)c1
InChIInChI=1S/C14H14BrN3O/c1-2-6-18-13(12(15)9-17-18)14(19)11-5-3-4-10(7-11)8-16/h3-5,7,9,14,19H,2,6H2,1H3
InChIKeyHXOXBDDSMBIEQK-UHFFFAOYSA-N
XLogP3.01
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.19
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3-bromo-4-methylphenyl)-(4-bromo-1-propylpyrazol-5-yl)methanol
CID 115835104
3-[(1-ethyl-4-methoxypyrazol-5-yl)-hydroxymethyl]benzonitrile
CID 114637583
(4-bromo-1-propylpyrazol-5-yl)-(4-ethylphenyl)methanol
CID 114634794
(2-bromophenyl)-(4-bromo-1-propylpyrazol-5-yl)methanol
CID 114634907
(2-bromo-6-fluorophenyl)-(4-bromo-1-propylpyrazol-5-yl)methanol
CID 114885652
(5-bromo-2-methylphenyl)-(4-bromo-1-propylpyrazol-5-yl)methanol
CID 115835016
(4-bromo-1-ethylpyrazol-5-yl)-phenylmethanol
CID 114634339
4-[hydroxy-(4-methoxy-1-propylpyrazol-5-yl)methyl]benzonitrile
CID 114637571
(4-bromo-1-propylpyrazol-5-yl)-(2,3-dichlorophenyl)methanol
CID 114634680
3-[hydroxy-(4-methoxy-1-methylpyrazol-5-yl)methyl]benzonitrile
CID 114637573
3-[hydroxy-(1-methylpyrazol-4-yl)methyl]benzonitrile
CID 115481066
(4-bromo-1-propylpyrazol-5-yl)-(2-ethoxyphenyl)methanol
CID 114634115

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-1-propylpyrazol-5-yl)-hydroxymethyl]benzonitrile?
The IUPAC name of 3-[(4-bromo-1-propylpyrazol-5-yl)-hydroxymethyl]benzonitrile (CID 114637584) is 3-[(4-bromo-1-propylpyrazol-5-yl)-hydroxymethyl]benzonitrile.
What is the SMILES notation for 3-[(4-bromo-1-propylpyrazol-5-yl)-hydroxymethyl]benzonitrile?
The canonical SMILES for 3-[(4-bromo-1-propylpyrazol-5-yl)-hydroxymethyl]benzonitrile is CCCn1ncc(Br)c1C(O)c1cccc(C#N)c1.
What is the InChIKey of 3-[(4-bromo-1-propylpyrazol-5-yl)-hydroxymethyl]benzonitrile?
The InChIKey is HXOXBDDSMBIEQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O/c1-2-6-18-13(12(15)9-17-18)14(19)11-5-3-4-10(7-11)8-16/h3-5,7,9,14,19H,2,6H2,1H3.
What are the key properties of 3-[(4-bromo-1-propylpyrazol-5-yl)-hydroxymethyl]benzonitrile?
3-[(4-bromo-1-propylpyrazol-5-yl)-hydroxymethyl]benzonitrile has a molecular weight of 320.19 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-1-propylpyrazol-5-yl)-hydroxymethyl]benzonitrile is sourced from PubChem (CID 114637584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).