5-chloro-4-(2-isocyanoethyl)-1,3-dimethylpyrazole

C8H10ClN3 — CID 83482820

IUPAC5-chloro-4-(2-isocyanoethyl)-1,3-dimethylpyrazole
SMILES[C-]#[N+]CCc1c(C)nn(C)c1Cl
InChIInChI=1S/C8H10ClN3/c1-6-7(4-5-10-2)8(9)12(3)11-6/h4-5H2,1,3H3
InChIKeyRRDUPAVOOKGHQI-UHFFFAOYSA-N
MW183.64 g/mol
LogP1.84
Rot. Bonds2

About 5-chloro-4-(2-isocyanoethyl)-1,3-dimethylpyrazole

5-chloro-4-(2-isocyanoethyl)-1,3-dimethylpyrazole (PubChem CID 83482820) has the molecular formula C8H10ClN3 and a molecular weight of 183.64 g/mol. Its IUPAC name is 5-chloro-4-(2-isocyanoethyl)-1,3-dimethylpyrazole.

Molecular Properties

Compound Name5-chloro-4-(2-isocyanoethyl)-1,3-dimethylpyrazole
PubChem CID83482820
Molecular FormulaC8H10ClN3
Molecular Weight183.64 g/mol
Exact Mass183.06
IUPAC Name5-chloro-4-(2-isocyanoethyl)-1,3-dimethylpyrazole
SMILES[C-]#[N+]CCc1c(C)nn(C)c1Cl
InChIInChI=1S/C8H10ClN3/c1-6-7(4-5-10-2)8(9)12(3)11-6/h4-5H2,1,3H3
InChIKeyRRDUPAVOOKGHQI-UHFFFAOYSA-N
XLogP1.84
TPSA22.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.64
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(5-chloro-1,3-dimethylpyrazol-4-yl)ethyl]cyclopropan-1-amine
CID 105467286
5-chloro-4-(ethoxymethyl)-1,3-dimethylpyrazole
CID 60796732
1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperazine
CID 43162347
1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3,4,5-trimethylpyrazole
CID 61226930
2-[tert-butyl-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]amino]acetic acid
CID 79268846
2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-6-methylpyridazin-3-one
CID 62923563
4-[2-(5-chloro-1,3-dimethylpyrazol-4-yl)ethyl]pyridin-2-amine
CID 113470555
2-(5-chloro-1,3-dimethylpyrazol-4-yl)-N'-hydroxyethanimidamide
CID 104862063
3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1,1-difluoropropan-2-amine
CID 103517071
1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]cyclooctan-1-amine
CID 113470743
N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]prop-2-en-1-amine
CID 115576248
1-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-ethylpentan-2-amine
CID 105035109

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(2-isocyanoethyl)-1,3-dimethylpyrazole?
The IUPAC name of 5-chloro-4-(2-isocyanoethyl)-1,3-dimethylpyrazole (CID 83482820) is 5-chloro-4-(2-isocyanoethyl)-1,3-dimethylpyrazole.
What is the SMILES notation for 5-chloro-4-(2-isocyanoethyl)-1,3-dimethylpyrazole?
The canonical SMILES for 5-chloro-4-(2-isocyanoethyl)-1,3-dimethylpyrazole is [C-]#[N+]CCc1c(C)nn(C)c1Cl.
What is the InChIKey of 5-chloro-4-(2-isocyanoethyl)-1,3-dimethylpyrazole?
The InChIKey is RRDUPAVOOKGHQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClN3/c1-6-7(4-5-10-2)8(9)12(3)11-6/h4-5H2,1,3H3.
What are the key properties of 5-chloro-4-(2-isocyanoethyl)-1,3-dimethylpyrazole?
5-chloro-4-(2-isocyanoethyl)-1,3-dimethylpyrazole has a molecular weight of 183.64 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(2-isocyanoethyl)-1,3-dimethylpyrazole is sourced from PubChem (CID 83482820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).