5-amino-3-[(Z)-1-cyano-2-(2,4-difluorophenyl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile

C15H11F2N5O — CID 21230348

IUPAC5-amino-3-[(Z)-1-cyano-2-(2,4-difluorophenyl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
SMILESN#C/C(=C\c1ccc(F)cc1F)c1nn(CCO)c(N)c1C#N
InChIInChI=1S/C15H11F2N5O/c16-11-2-1-9(13(17)6-11)5-10(7-18)14-12(8-19)15(20)22(21-14)3-4-23/h1-2,5-6,23H,3-4,20H2/b10-5+
InChIKeyAPEPJCRBUYBCOB-BJMVGYQFSA-N
MW315.28 g/mol
LogP1.67
Rot. Bonds4

About 5-amino-3-[(Z)-1-cyano-2-(2,4-difluorophenyl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile

5-amino-3-[(Z)-1-cyano-2-(2,4-difluorophenyl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile (PubChem CID 21230348) has the molecular formula C15H11F2N5O and a molecular weight of 315.28 g/mol. Its IUPAC name is 5-amino-3-[(Z)-1-cyano-2-(2,4-difluorophenyl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-[(Z)-1-cyano-2-(2,4-difluorophenyl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
PubChem CID21230348
Molecular FormulaC15H11F2N5O
Molecular Weight315.28 g/mol
Exact Mass315.09
IUPAC Name5-amino-3-[(Z)-1-cyano-2-(2,4-difluorophenyl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
SMILESN#C/C(=C\c1ccc(F)cc1F)c1nn(CCO)c(N)c1C#N
InChIInChI=1S/C15H11F2N5O/c16-11-2-1-9(13(17)6-11)5-10(7-18)14-12(8-19)15(20)22(21-14)3-4-23/h1-2,5-6,23H,3-4,20H2/b10-5+
InChIKeyAPEPJCRBUYBCOB-BJMVGYQFSA-N
XLogP1.67
TPSA111.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.28
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-amino-3-[2-[4-[2-[5-amino-4-cyano-1-(2-hydroxyethyl)pyrazol-3-yl]-2-cyanoethenyl]phenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
CID 3106912
5-amino-3-(1-cyano-2-naphthalen-1-ylethenyl)-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
CID 2851332
5-amino-3-[2-(3-bromophenyl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
CID 2872404
5-amino-3-[(Z)-2-[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
CID 21208631
5-amino-3-[1-cyano-2-[1-[(2-fluorophenyl)methyl]indol-3-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
CID 2898015
5-amino-3-[(E)-1-cyano-2-(4-methoxyphenyl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
CID 92885692
5-amino-3-[(E)-1-cyano-2-(4-propan-2-ylphenyl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
CID 92885646
5-amino-3-[2-[5-(4-bromophenyl)furan-2-yl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
CID 3904542
5-amino-3-[2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
CID 2855889
5-amino-3-[(E)-2-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
CID 98282588
5-amino-3-[(Z)-1-cyano-2-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
CID 5287321
5-amino-3-[1-cyano-2-(4-ethoxy-3-methoxyphenyl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
CID 2856527

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[(Z)-1-cyano-2-(2,4-difluorophenyl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-[(Z)-1-cyano-2-(2,4-difluorophenyl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile (CID 21230348) is 5-amino-3-[(Z)-1-cyano-2-(2,4-difluorophenyl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-[(Z)-1-cyano-2-(2,4-difluorophenyl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-[(Z)-1-cyano-2-(2,4-difluorophenyl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile is N#C/C(=C\c1ccc(F)cc1F)c1nn(CCO)c(N)c1C#N.
What is the InChIKey of 5-amino-3-[(Z)-1-cyano-2-(2,4-difluorophenyl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
The InChIKey is APEPJCRBUYBCOB-BJMVGYQFSA-N. The full InChI is InChI=1S/C15H11F2N5O/c16-11-2-1-9(13(17)6-11)5-10(7-18)14-12(8-19)15(20)22(21-14)3-4-23/h1-2,5-6,23H,3-4,20H2/b10-5+.
What are the key properties of 5-amino-3-[(Z)-1-cyano-2-(2,4-difluorophenyl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
5-amino-3-[(Z)-1-cyano-2-(2,4-difluorophenyl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile has a molecular weight of 315.28 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[(Z)-1-cyano-2-(2,4-difluorophenyl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 21230348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).