4-(3-chloroprop-1-ynyl)-1-ethyl-3,5-dimethylpyrazole

C10H13ClN2 — CID 63810874

IUPAC4-(3-chloroprop-1-ynyl)-1-ethyl-3,5-dimethylpyrazole
SMILESCCn1nc(C)c(C#CCCl)c1C
InChIInChI=1S/C10H13ClN2/c1-4-13-9(3)10(6-5-7-11)8(2)12-13/h4,7H2,1-3H3
InChIKeyNATWRAWKKXZPGF-UHFFFAOYSA-N
MW196.68 g/mol
LogP2.11
Rot. Bonds1

About 4-(3-chloroprop-1-ynyl)-1-ethyl-3,5-dimethylpyrazole

4-(3-chloroprop-1-ynyl)-1-ethyl-3,5-dimethylpyrazole (PubChem CID 63810874) has the molecular formula C10H13ClN2 and a molecular weight of 196.68 g/mol. Its IUPAC name is 4-(3-chloroprop-1-ynyl)-1-ethyl-3,5-dimethylpyrazole.

Molecular Properties

Compound Name4-(3-chloroprop-1-ynyl)-1-ethyl-3,5-dimethylpyrazole
PubChem CID63810874
Molecular FormulaC10H13ClN2
Molecular Weight196.68 g/mol
Exact Mass196.08
IUPAC Name4-(3-chloroprop-1-ynyl)-1-ethyl-3,5-dimethylpyrazole
SMILESCCn1nc(C)c(C#CCCl)c1C
InChIInChI=1S/C10H13ClN2/c1-4-13-9(3)10(6-5-7-11)8(2)12-13/h4,7H2,1-3H3
InChIKeyNATWRAWKKXZPGF-UHFFFAOYSA-N
XLogP2.11
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.68
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3,5-dimethyl-1-propylpyrazol-4-yl)prop-2-yn-1-amine
CID 63810880
4-(chloromethyl)-1-ethyl-3,5-dimethylpyrazole
CID 43648133
4-(3,5-dimethyl-1-propylpyrazol-4-yl)but-3-yn-1-ol
CID 63810722
1-ethyl-4-iodo-3,5-dimethylpyrazole
CID 51063680
1-(1-ethyl-3,5-dimethylpyrazol-4-yl)-N-methylmethanamine
CID 7022224
4-(2-bromoethyl)-1-ethyl-3,5-dimethylpyrazole
CID 103027318
1,5-diethyl-3,4-dimethylpyrazole;ethane
CID 177243767
2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethanamine;hydrochloride
CID 71755396
1-ethyl-3,5-dimethyl-4-nitropyrazole
CID 3546708
5-(1,3,5-trimethylpyrazol-4-yl)pent-4-yn-1-amine
CID 106220282
(NZ)-N-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethylidene]hydroxylamine
CID 35584031
(1-ethyl-3,5-dimethylpyrazol-4-yl) formate
CID 174359314

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloroprop-1-ynyl)-1-ethyl-3,5-dimethylpyrazole?
The IUPAC name of 4-(3-chloroprop-1-ynyl)-1-ethyl-3,5-dimethylpyrazole (CID 63810874) is 4-(3-chloroprop-1-ynyl)-1-ethyl-3,5-dimethylpyrazole.
What is the SMILES notation for 4-(3-chloroprop-1-ynyl)-1-ethyl-3,5-dimethylpyrazole?
The canonical SMILES for 4-(3-chloroprop-1-ynyl)-1-ethyl-3,5-dimethylpyrazole is CCn1nc(C)c(C#CCCl)c1C.
What is the InChIKey of 4-(3-chloroprop-1-ynyl)-1-ethyl-3,5-dimethylpyrazole?
The InChIKey is NATWRAWKKXZPGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2/c1-4-13-9(3)10(6-5-7-11)8(2)12-13/h4,7H2,1-3H3.
What are the key properties of 4-(3-chloroprop-1-ynyl)-1-ethyl-3,5-dimethylpyrazole?
4-(3-chloroprop-1-ynyl)-1-ethyl-3,5-dimethylpyrazole has a molecular weight of 196.68 g/mol, XLogP of 2.11, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloroprop-1-ynyl)-1-ethyl-3,5-dimethylpyrazole is sourced from PubChem (CID 63810874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).