4-chloro-1,5-dimethyl-N-[1-(oxolan-2-yl)ethyl]pyrazole-3-carboxamide

C12H18ClN3O2 — CID 4769338

IUPAC4-chloro-1,5-dimethyl-N-[1-(oxolan-2-yl)ethyl]pyrazole-3-carboxamide
SMILESCc1c(Cl)c(C(=O)NC(C)C2CCCO2)nn1C
InChIInChI=1S/C12H18ClN3O2/c1-7(9-5-4-6-18-9)14-12(17)11-10(13)8(2)16(3)15-11/h7,9H,4-6H2,1-3H3,(H,14,17)
InChIKeyXWDSIVKSYAEVKU-UHFFFAOYSA-N
MW271.75 g/mol
LogP1.68
Rot. Bonds3

About 4-chloro-1,5-dimethyl-N-[1-(oxolan-2-yl)ethyl]pyrazole-3-carboxamide

4-chloro-1,5-dimethyl-N-[1-(oxolan-2-yl)ethyl]pyrazole-3-carboxamide (PubChem CID 4769338) has the molecular formula C12H18ClN3O2 and a molecular weight of 271.75 g/mol. Its IUPAC name is 4-chloro-1,5-dimethyl-N-[1-(oxolan-2-yl)ethyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-chloro-1,5-dimethyl-N-[1-(oxolan-2-yl)ethyl]pyrazole-3-carboxamide
PubChem CID4769338
Molecular FormulaC12H18ClN3O2
Molecular Weight271.75 g/mol
Exact Mass271.11
IUPAC Name4-chloro-1,5-dimethyl-N-[1-(oxolan-2-yl)ethyl]pyrazole-3-carboxamide
SMILESCc1c(Cl)c(C(=O)NC(C)C2CCCO2)nn1C
InChIInChI=1S/C12H18ClN3O2/c1-7(9-5-4-6-18-9)14-12(17)11-10(13)8(2)16(3)15-11/h7,9H,4-6H2,1-3H3,(H,14,17)
InChIKeyXWDSIVKSYAEVKU-UHFFFAOYSA-N
XLogP1.68
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.75
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1,5-dimethyl-N-[1-(oxolan-2-yl)ethyl]pyrazole-3-carboxamide?
The IUPAC name of 4-chloro-1,5-dimethyl-N-[1-(oxolan-2-yl)ethyl]pyrazole-3-carboxamide (CID 4769338) is 4-chloro-1,5-dimethyl-N-[1-(oxolan-2-yl)ethyl]pyrazole-3-carboxamide.
What is the SMILES notation for 4-chloro-1,5-dimethyl-N-[1-(oxolan-2-yl)ethyl]pyrazole-3-carboxamide?
The canonical SMILES for 4-chloro-1,5-dimethyl-N-[1-(oxolan-2-yl)ethyl]pyrazole-3-carboxamide is Cc1c(Cl)c(C(=O)NC(C)C2CCCO2)nn1C.
What is the InChIKey of 4-chloro-1,5-dimethyl-N-[1-(oxolan-2-yl)ethyl]pyrazole-3-carboxamide?
The InChIKey is XWDSIVKSYAEVKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O2/c1-7(9-5-4-6-18-9)14-12(17)11-10(13)8(2)16(3)15-11/h7,9H,4-6H2,1-3H3,(H,14,17).
What are the key properties of 4-chloro-1,5-dimethyl-N-[1-(oxolan-2-yl)ethyl]pyrazole-3-carboxamide?
4-chloro-1,5-dimethyl-N-[1-(oxolan-2-yl)ethyl]pyrazole-3-carboxamide has a molecular weight of 271.75 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1,5-dimethyl-N-[1-(oxolan-2-yl)ethyl]pyrazole-3-carboxamide is sourced from PubChem (CID 4769338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).