3-methyl-1-propylpyrazole-4-carbonyl chloride

C8H11ClN2O — CID 15616731

IUPAC3-methyl-1-propylpyrazole-4-carbonyl chloride
SMILESCCCn1cc(C(=O)Cl)c(C)n1
InChIInChI=1S/C8H11ClN2O/c1-3-4-11-5-7(8(9)12)6(2)10-11/h5H,3-4H2,1-2H3
InChIKeyMFPMMRCDJXBKEA-UHFFFAOYSA-N
MW186.64 g/mol
LogP1.98
Rot. Bonds3

About 3-methyl-1-propylpyrazole-4-carbonyl chloride

3-methyl-1-propylpyrazole-4-carbonyl chloride (PubChem CID 15616731) has the molecular formula C8H11ClN2O and a molecular weight of 186.64 g/mol. Its IUPAC name is 3-methyl-1-propylpyrazole-4-carbonyl chloride.

Molecular Properties

Compound Name3-methyl-1-propylpyrazole-4-carbonyl chloride
PubChem CID15616731
Molecular FormulaC8H11ClN2O
Molecular Weight186.64 g/mol
Exact Mass186.06
IUPAC Name3-methyl-1-propylpyrazole-4-carbonyl chloride
SMILESCCCn1cc(C(=O)Cl)c(C)n1
InChIInChI=1S/C8H11ClN2O/c1-3-4-11-5-7(8(9)12)6(2)10-11/h5H,3-4H2,1-2H3
InChIKeyMFPMMRCDJXBKEA-UHFFFAOYSA-N
XLogP1.98
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.64
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-1-octylpyrazole-4-carboxylic acid
CID 14277915
N,3-dimethyl-N-pentyl-1-propylpyrazole-4-carboxamide
CID 72912379
2-(3-methyl-1-propylpyrazol-4-yl)propanoic acid
CID 83879852
3-methyl-N-[(1R,2S)-2-phenylcyclopropyl]-1-propylpyrazole-4-carboxamide
CID 74242834
4-(chloromethyl)-3-methyl-1-propylpyrazole
CID 17272171
1-ethyl-3-methylpyrazole-4-carbohydrazide
CID 46318394
N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-methyl-1-propylpyrazole-4-carboxamide
CID 72927235
(1-methyl-9-oxa-1,4-diazaspiro[5.5]undecan-4-yl)-(3-methyl-1-propylpyrazol-4-yl)methanone
CID 138807598
(3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)-(3-methyl-1-propylpyrazol-4-yl)methanone
CID 56756865
3-methyl-1-propyl-N-[(1R)-1-(2-propyl-1,2,4-triazol-3-yl)ethyl]pyrazole-4-carboxamide
CID 125175780
3-methyl-1-propyl-N-[4-(1,2,4-triazol-4-yl)cyclohexyl]pyrazole-4-carboxamide
CID 56710020
ethyl 3-nitro-1-propylpyrazole-4-carboxylate
CID 163198512

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-propylpyrazole-4-carbonyl chloride?
The IUPAC name of 3-methyl-1-propylpyrazole-4-carbonyl chloride (CID 15616731) is 3-methyl-1-propylpyrazole-4-carbonyl chloride.
What is the SMILES notation for 3-methyl-1-propylpyrazole-4-carbonyl chloride?
The canonical SMILES for 3-methyl-1-propylpyrazole-4-carbonyl chloride is CCCn1cc(C(=O)Cl)c(C)n1.
What is the InChIKey of 3-methyl-1-propylpyrazole-4-carbonyl chloride?
The InChIKey is MFPMMRCDJXBKEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN2O/c1-3-4-11-5-7(8(9)12)6(2)10-11/h5H,3-4H2,1-2H3.
What are the key properties of 3-methyl-1-propylpyrazole-4-carbonyl chloride?
3-methyl-1-propylpyrazole-4-carbonyl chloride has a molecular weight of 186.64 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-propylpyrazole-4-carbonyl chloride is sourced from PubChem (CID 15616731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).