2-[[5-(difluoromethyl)-1H-pyrazol-4-yl]methyl]butanal

C9H12F2N2O — CID 174763924

IUPAC2-[[5-(difluoromethyl)-1H-pyrazol-4-yl]methyl]butanal
SMILESCCC(C=O)Cc1cn[nH]c1C(F)F
InChIInChI=1S/C9H12F2N2O/c1-2-6(5-14)3-7-4-12-13-8(7)9(10)11/h4-6,9H,2-3H2,1H3,(H,12,13)
InChIKeyNPZROAIKPPFBTL-UHFFFAOYSA-N
MW202.20 g/mol
LogP2.11
Rot. Bonds5

About 2-[[5-(difluoromethyl)-1H-pyrazol-4-yl]methyl]butanal

2-[[5-(difluoromethyl)-1H-pyrazol-4-yl]methyl]butanal (PubChem CID 174763924) has the molecular formula C9H12F2N2O and a molecular weight of 202.20 g/mol. Its IUPAC name is 2-[[5-(difluoromethyl)-1H-pyrazol-4-yl]methyl]butanal.

Molecular Properties

Compound Name2-[[5-(difluoromethyl)-1H-pyrazol-4-yl]methyl]butanal
PubChem CID174763924
Molecular FormulaC9H12F2N2O
Molecular Weight202.20 g/mol
Exact Mass202.09
IUPAC Name2-[[5-(difluoromethyl)-1H-pyrazol-4-yl]methyl]butanal
SMILESCCC(C=O)Cc1cn[nH]c1C(F)F
InChIInChI=1S/C9H12F2N2O/c1-2-6(5-14)3-7-4-12-13-8(7)9(10)11/h4-6,9H,2-3H2,1H3,(H,12,13)
InChIKeyNPZROAIKPPFBTL-UHFFFAOYSA-N
XLogP2.11
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.20
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(difluoromethyl)-1H-pyrazol-4-yl]methyl]butanal?
The IUPAC name of 2-[[5-(difluoromethyl)-1H-pyrazol-4-yl]methyl]butanal (CID 174763924) is 2-[[5-(difluoromethyl)-1H-pyrazol-4-yl]methyl]butanal.
What is the SMILES notation for 2-[[5-(difluoromethyl)-1H-pyrazol-4-yl]methyl]butanal?
The canonical SMILES for 2-[[5-(difluoromethyl)-1H-pyrazol-4-yl]methyl]butanal is CCC(C=O)Cc1cn[nH]c1C(F)F.
What is the InChIKey of 2-[[5-(difluoromethyl)-1H-pyrazol-4-yl]methyl]butanal?
The InChIKey is NPZROAIKPPFBTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2N2O/c1-2-6(5-14)3-7-4-12-13-8(7)9(10)11/h4-6,9H,2-3H2,1H3,(H,12,13).
What are the key properties of 2-[[5-(difluoromethyl)-1H-pyrazol-4-yl]methyl]butanal?
2-[[5-(difluoromethyl)-1H-pyrazol-4-yl]methyl]butanal has a molecular weight of 202.20 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(difluoromethyl)-1H-pyrazol-4-yl]methyl]butanal is sourced from PubChem (CID 174763924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).