4-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]benzene-1,2-dicarbonitrile

C14H13N5O — CID 107788176

IUPAC4-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(NCc2cnn(CCO)c2)cc1C#N
InChIInChI=1S/C14H13N5O/c15-6-12-1-2-14(5-13(12)7-16)17-8-11-9-18-19(10-11)3-4-20/h1-2,5,9-10,17,20H,3-4,8H2
InChIKeyCKCYSOKDYYHOKE-UHFFFAOYSA-N
MW267.29 g/mol
LogP1.23
Rot. Bonds5

About 4-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]benzene-1,2-dicarbonitrile

4-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]benzene-1,2-dicarbonitrile (PubChem CID 107788176) has the molecular formula C14H13N5O and a molecular weight of 267.29 g/mol. Its IUPAC name is 4-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]benzene-1,2-dicarbonitrile
PubChem CID107788176
Molecular FormulaC14H13N5O
Molecular Weight267.29 g/mol
Exact Mass267.11
IUPAC Name4-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(NCc2cnn(CCO)c2)cc1C#N
InChIInChI=1S/C14H13N5O/c15-6-12-1-2-14(5-13(12)7-16)17-8-11-9-18-19(10-11)3-4-20/h1-2,5,9-10,17,20H,3-4,8H2
InChIKeyCKCYSOKDYYHOKE-UHFFFAOYSA-N
XLogP1.23
TPSA97.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]benzonitrile
CID 64829940
2-[4-[(4-fluoroanilino)methyl]pyrazol-1-yl]ethanol
CID 64828766
2-[4-[[4-(triazol-2-yl)anilino]methyl]pyrazol-1-yl]ethanol
CID 64829397
2-[4-[(3-chloroanilino)methyl]pyrazol-1-yl]ethanol
CID 64830921
2-[4-[(1-ethylpyrazol-4-yl)methylamino]pyrazol-1-yl]ethanol
CID 122166813
2-[4-[(1-benzothiophen-5-ylamino)methyl]pyrazol-1-yl]ethanol
CID 64828407
6-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]-4H-1,4-benzothiazin-3-one
CID 64830355
2-[4-[[[6-(diethylamino)-3-pyridinyl]amino]methyl]pyrazol-1-yl]ethanol
CID 64828612
2-[4-[(4-propoxyanilino)methyl]pyrazol-1-yl]ethanol
CID 64829597
2-[4-[(2,4-dimethylanilino)methyl]pyrazol-1-yl]ethanol
CID 64829341
2-[4-[(3,5-dimethoxyphenyl)methylamino]pyrazol-1-yl]ethanol
CID 110928974
2-[4-[[3-(2-methylpropoxy)anilino]methyl]pyrazol-1-yl]ethanol
CID 64829217

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]benzene-1,2-dicarbonitrile?
The IUPAC name of 4-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]benzene-1,2-dicarbonitrile (CID 107788176) is 4-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]benzene-1,2-dicarbonitrile is N#Cc1ccc(NCc2cnn(CCO)c2)cc1C#N.
What is the InChIKey of 4-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]benzene-1,2-dicarbonitrile?
The InChIKey is CKCYSOKDYYHOKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O/c15-6-12-1-2-14(5-13(12)7-16)17-8-11-9-18-19(10-11)3-4-20/h1-2,5,9-10,17,20H,3-4,8H2.
What are the key properties of 4-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]benzene-1,2-dicarbonitrile?
4-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]benzene-1,2-dicarbonitrile has a molecular weight of 267.29 g/mol, XLogP of 1.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 107788176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).