2-[3-(3-chloro-5-hydroxyphenyl)-4-[2-(2-hydroxyethylamino)pyrimidin-4-yl]pyrazol-1-yl]acetonitrile

C17H15ClN6O2 — CID 24750923

IUPAC2-[3-(3-chloro-5-hydroxyphenyl)-4-[2-(2-hydroxyethylamino)pyrimidin-4-yl]pyrazol-1-yl]acetonitrile
SMILESN#CCn1cc(-c2ccnc(NCCO)n2)c(-c2cc(O)cc(Cl)c2)n1
InChIInChI=1S/C17H15ClN6O2/c18-12-7-11(8-13(26)9-12)16-14(10-24(23-16)5-2-19)15-1-3-20-17(22-15)21-4-6-25/h1,3,7-10,25-26H,4-6H2,(H,20,21,22)
InChIKeyBAGOBOJQXDFASL-UHFFFAOYSA-N
MW370.80 g/mol
LogP2.29
Rot. Bonds6

About 2-[3-(3-chloro-5-hydroxyphenyl)-4-[2-(2-hydroxyethylamino)pyrimidin-4-yl]pyrazol-1-yl]acetonitrile

2-[3-(3-chloro-5-hydroxyphenyl)-4-[2-(2-hydroxyethylamino)pyrimidin-4-yl]pyrazol-1-yl]acetonitrile (PubChem CID 24750923) has the molecular formula C17H15ClN6O2 and a molecular weight of 370.80 g/mol. Its IUPAC name is 2-[3-(3-chloro-5-hydroxyphenyl)-4-[2-(2-hydroxyethylamino)pyrimidin-4-yl]pyrazol-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-(3-chloro-5-hydroxyphenyl)-4-[2-(2-hydroxyethylamino)pyrimidin-4-yl]pyrazol-1-yl]acetonitrile
PubChem CID24750923
Molecular FormulaC17H15ClN6O2
Molecular Weight370.80 g/mol
Exact Mass370.09
IUPAC Name2-[3-(3-chloro-5-hydroxyphenyl)-4-[2-(2-hydroxyethylamino)pyrimidin-4-yl]pyrazol-1-yl]acetonitrile
SMILESN#CCn1cc(-c2ccnc(NCCO)n2)c(-c2cc(O)cc(Cl)c2)n1
InChIInChI=1S/C17H15ClN6O2/c18-12-7-11(8-13(26)9-12)16-14(10-24(23-16)5-2-19)15-1-3-20-17(22-15)21-4-6-25/h1,3,7-10,25-26H,4-6H2,(H,20,21,22)
InChIKeyBAGOBOJQXDFASL-UHFFFAOYSA-N
XLogP2.29
TPSA119.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.80
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-[3-(3-fluoro-5-hydroxyphenyl)-4-[2-(2-hydroxypropylamino)pyrimidin-4-yl]pyrazol-1-yl]acetonitrile
CID 68835357
3-[1-(aminomethyl)-4-[2-(oxolan-3-ylamino)pyrimidin-4-yl]pyrazol-3-yl]-5-chlorophenol
CID 71166907
3-chloro-5-[4-[2-[(2-hydroxy-2-methylpropyl)amino]pyrimidin-4-yl]-1-(1-methylpiperidin-4-yl)pyrazol-3-yl]phenol
CID 24752613
2-[3-(3-hydroxy-5-methylphenyl)-4-(2-phenyl-4-pyridinyl)pyrazol-1-yl]acetonitrile
CID 45482646
N-[2-[4-[1-(cyanomethyl)-3-(3-hydroxy-5-methylphenyl)pyrazol-4-yl]-2-pyridinyl]phenyl]acetamide
CID 45482669
3-chloro-5-[4-pyrimidin-4-yl-1-[[(2R)-pyrrolidin-2-yl]methyl]pyrazol-3-yl]phenol
CID 71166760
2-[4-[2-(3-hydroxyazetidin-1-yl)pyrimidin-4-yl]-3-(3-methoxy-4-methylphenyl)pyrazol-1-yl]acetonitrile
CID 142706245
4-[3-(3-chloro-5-methoxyphenyl)-1-methylpyrazol-4-yl]-N-methylpyrimidin-2-amine
CID 68836788
3-[[4-[1-tert-butyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propanenitrile
CID 25183336
[(2S)-1-[[4-[3-[3-chloro-5-(methanesulfonamido)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]-methylcarbamic acid
CID 90169616
2-[5-(3-chloro-5-hydroxyphenyl)-4-[2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-1,5-dihydropyrazol-2-yl]acetonitrile
CID 143539160
3-[[4-[1-(difluoromethyl)-3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propanenitrile
CID 25182154

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-chloro-5-hydroxyphenyl)-4-[2-(2-hydroxyethylamino)pyrimidin-4-yl]pyrazol-1-yl]acetonitrile?
The IUPAC name of 2-[3-(3-chloro-5-hydroxyphenyl)-4-[2-(2-hydroxyethylamino)pyrimidin-4-yl]pyrazol-1-yl]acetonitrile (CID 24750923) is 2-[3-(3-chloro-5-hydroxyphenyl)-4-[2-(2-hydroxyethylamino)pyrimidin-4-yl]pyrazol-1-yl]acetonitrile.
What is the SMILES notation for 2-[3-(3-chloro-5-hydroxyphenyl)-4-[2-(2-hydroxyethylamino)pyrimidin-4-yl]pyrazol-1-yl]acetonitrile?
The canonical SMILES for 2-[3-(3-chloro-5-hydroxyphenyl)-4-[2-(2-hydroxyethylamino)pyrimidin-4-yl]pyrazol-1-yl]acetonitrile is N#CCn1cc(-c2ccnc(NCCO)n2)c(-c2cc(O)cc(Cl)c2)n1.
What is the InChIKey of 2-[3-(3-chloro-5-hydroxyphenyl)-4-[2-(2-hydroxyethylamino)pyrimidin-4-yl]pyrazol-1-yl]acetonitrile?
The InChIKey is BAGOBOJQXDFASL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN6O2/c18-12-7-11(8-13(26)9-12)16-14(10-24(23-16)5-2-19)15-1-3-20-17(22-15)21-4-6-25/h1,3,7-10,25-26H,4-6H2,(H,20,21,22).
What are the key properties of 2-[3-(3-chloro-5-hydroxyphenyl)-4-[2-(2-hydroxyethylamino)pyrimidin-4-yl]pyrazol-1-yl]acetonitrile?
2-[3-(3-chloro-5-hydroxyphenyl)-4-[2-(2-hydroxyethylamino)pyrimidin-4-yl]pyrazol-1-yl]acetonitrile has a molecular weight of 370.80 g/mol, XLogP of 2.29, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-chloro-5-hydroxyphenyl)-4-[2-(2-hydroxyethylamino)pyrimidin-4-yl]pyrazol-1-yl]acetonitrile is sourced from PubChem (CID 24750923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).