4-(3,5-dimethyl-1H-pyrazol-4-yl)but-3-enenitrile

C9H11N3 — CID 170799104

IUPAC4-(3,5-dimethyl-1H-pyrazol-4-yl)but-3-enenitrile
SMILESCc1n[nH]c(C)c1C=CCC#N
InChIInChI=1S/C9H11N3/c1-7-9(5-3-4-6-10)8(2)12-11-7/h3,5H,4H2,1-2H3,(H,11,12)
InChIKeyFOAPZBKIQGSJDY-UHFFFAOYSA-N
MW161.21 g/mol
LogP1.95
Rot. Bonds2

About 4-(3,5-dimethyl-1H-pyrazol-4-yl)but-3-enenitrile

4-(3,5-dimethyl-1H-pyrazol-4-yl)but-3-enenitrile (PubChem CID 170799104) has the molecular formula C9H11N3 and a molecular weight of 161.21 g/mol. Its IUPAC name is 4-(3,5-dimethyl-1H-pyrazol-4-yl)but-3-enenitrile.

Molecular Properties

Compound Name4-(3,5-dimethyl-1H-pyrazol-4-yl)but-3-enenitrile
PubChem CID170799104
Molecular FormulaC9H11N3
Molecular Weight161.21 g/mol
Exact Mass161.10
IUPAC Name4-(3,5-dimethyl-1H-pyrazol-4-yl)but-3-enenitrile
SMILESCc1n[nH]c(C)c1C=CCC#N
InChIInChI=1S/C9H11N3/c1-7-9(5-3-4-6-10)8(2)12-11-7/h3,5H,4H2,1-2H3,(H,11,12)
InChIKeyFOAPZBKIQGSJDY-UHFFFAOYSA-N
XLogP1.95
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.21
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3,5-dimethyl-1H-pyrazol-4-yl)prop-2-en-1-ol
CID 169452847
3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methylprop-2-en-1-amine
CID 169473063
(E)-3-(3,5-dimethyl-1H-pyrazol-4-yl)prop-2-enoic acid
CID 25219334
3-(3-amino-5-methyl-1H-pyrazol-4-yl)prop-2-enenitrile
CID 169483070
N,N-bis(2-cyanoethyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 16767614
azanide;4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3,5-dimethyl-1H-pyrazole;zinc;dithiocyanate
CID 50922150
4-(1H-indazol-4-yl)but-3-enenitrile
CID 170799821
3,5-dimethyl-N-(oxomethylidene)-1H-pyrazole-4-sulfonamide
CID 82076458
4-(3-amino-5-methyl-1H-pyrazol-4-yl)but-3-enoic acid
CID 170483095
N-methyl-3-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]prop-2-en-1-amine
CID 169473905
pent-3-enenitrile
CID 158010428
2-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]acetonitrile
CID 28705369

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethyl-1H-pyrazol-4-yl)but-3-enenitrile?
The IUPAC name of 4-(3,5-dimethyl-1H-pyrazol-4-yl)but-3-enenitrile (CID 170799104) is 4-(3,5-dimethyl-1H-pyrazol-4-yl)but-3-enenitrile.
What is the SMILES notation for 4-(3,5-dimethyl-1H-pyrazol-4-yl)but-3-enenitrile?
The canonical SMILES for 4-(3,5-dimethyl-1H-pyrazol-4-yl)but-3-enenitrile is Cc1n[nH]c(C)c1C=CCC#N.
What is the InChIKey of 4-(3,5-dimethyl-1H-pyrazol-4-yl)but-3-enenitrile?
The InChIKey is FOAPZBKIQGSJDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3/c1-7-9(5-3-4-6-10)8(2)12-11-7/h3,5H,4H2,1-2H3,(H,11,12).
What are the key properties of 4-(3,5-dimethyl-1H-pyrazol-4-yl)but-3-enenitrile?
4-(3,5-dimethyl-1H-pyrazol-4-yl)but-3-enenitrile has a molecular weight of 161.21 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethyl-1H-pyrazol-4-yl)but-3-enenitrile is sourced from PubChem (CID 170799104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).