(2S)-2-(1-methylpyrazol-4-yl)-3-oxopropanenitrile

C7H7N3O — CID 97297394

IUPAC(2S)-2-(1-methylpyrazol-4-yl)-3-oxopropanenitrile
SMILESCn1cc([C@@H](C#N)C=O)cn1
InChIInChI=1S/C7H7N3O/c1-10-4-7(3-9-10)6(2-8)5-11/h3-6H,1H3/t6-/m0/s1
InChIKeyOLHJDZJUPYTURE-LURJTMIESA-N
MW149.15 g/mol
LogP0.23
Rot. Bonds2

About (2S)-2-(1-methylpyrazol-4-yl)-3-oxopropanenitrile

(2S)-2-(1-methylpyrazol-4-yl)-3-oxopropanenitrile (PubChem CID 97297394) has the molecular formula C7H7N3O and a molecular weight of 149.15 g/mol. Its IUPAC name is (2S)-2-(1-methylpyrazol-4-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name(2S)-2-(1-methylpyrazol-4-yl)-3-oxopropanenitrile
PubChem CID97297394
Molecular FormulaC7H7N3O
Molecular Weight149.15 g/mol
Exact Mass149.06
IUPAC Name(2S)-2-(1-methylpyrazol-4-yl)-3-oxopropanenitrile
SMILESCn1cc([C@@H](C#N)C=O)cn1
InChIInChI=1S/C7H7N3O/c1-10-4-7(3-9-10)6(2-8)5-11/h3-6H,1H3/t6-/m0/s1
InChIKeyOLHJDZJUPYTURE-LURJTMIESA-N
XLogP0.23
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.15
LogP ≤ 50.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[hydroxy-(1-methylpyrazol-4-yl)methyl]butanenitrile
CID 79137488
2-(ethylamino)-2-(1-methylpyrazol-4-yl)acetonitrile
CID 43115049
N-[1-(1-methylpyrazol-4-yl)ethyl]formamide
CID 130520642
2-(cycloheptylamino)-2-(1-methylpyrazol-4-yl)acetonitrile
CID 54894537
(1S)-1-(1-methylpyrazol-4-yl)prop-2-yn-1-ol
CID 130563311
1-[amino-(1-methylpyrazol-4-yl)methyl]cyclobutane-1-carboxylic acid
CID 130575386
2-(2-bromoanilino)-2-(1-methylpyrazol-4-yl)acetonitrile
CID 54887453
4-(1-isothiocyanatoethyl)-1-methylpyrazole
CID 130520621
1-methyl-4-pent-1-yn-3-ylpyrazole
CID 171526023
2-methyl-3-(1-methylpyrazol-4-yl)propanal
CID 64666214
2-(3-fluoro-5-methylanilino)-2-(1-methylpyrazol-4-yl)acetonitrile
CID 79054970
(1R)-1-(1-methylpyrazol-4-yl)ethane-1,2-diamine
CID 93094324

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1-methylpyrazol-4-yl)-3-oxopropanenitrile?
The IUPAC name of (2S)-2-(1-methylpyrazol-4-yl)-3-oxopropanenitrile (CID 97297394) is (2S)-2-(1-methylpyrazol-4-yl)-3-oxopropanenitrile.
What is the SMILES notation for (2S)-2-(1-methylpyrazol-4-yl)-3-oxopropanenitrile?
The canonical SMILES for (2S)-2-(1-methylpyrazol-4-yl)-3-oxopropanenitrile is Cn1cc([C@@H](C#N)C=O)cn1.
What is the InChIKey of (2S)-2-(1-methylpyrazol-4-yl)-3-oxopropanenitrile?
The InChIKey is OLHJDZJUPYTURE-LURJTMIESA-N. The full InChI is InChI=1S/C7H7N3O/c1-10-4-7(3-9-10)6(2-8)5-11/h3-6H,1H3/t6-/m0/s1.
What are the key properties of (2S)-2-(1-methylpyrazol-4-yl)-3-oxopropanenitrile?
(2S)-2-(1-methylpyrazol-4-yl)-3-oxopropanenitrile has a molecular weight of 149.15 g/mol, XLogP of 0.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1-methylpyrazol-4-yl)-3-oxopropanenitrile is sourced from PubChem (CID 97297394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).