2-chloro-N-[2-(1-methylpyrazol-4-yl)ethylcarbamoyl]acetamide

C9H13ClN4O2 — CID 80688704

IUPAC2-chloro-N-[2-(1-methylpyrazol-4-yl)ethylcarbamoyl]acetamide
SMILESCn1cc(CCNC(=O)NC(=O)CCl)cn1
InChIInChI=1S/C9H13ClN4O2/c1-14-6-7(5-12-14)2-3-11-9(16)13-8(15)4-10/h5-6H,2-4H2,1H3,(H2,11,13,15,16)
InChIKeyFXSDIJFJTRXADP-UHFFFAOYSA-N
MW244.68 g/mol
LogP0.03
Rot. Bonds4

About 2-chloro-N-[2-(1-methylpyrazol-4-yl)ethylcarbamoyl]acetamide

2-chloro-N-[2-(1-methylpyrazol-4-yl)ethylcarbamoyl]acetamide (PubChem CID 80688704) has the molecular formula C9H13ClN4O2 and a molecular weight of 244.68 g/mol. Its IUPAC name is 2-chloro-N-[2-(1-methylpyrazol-4-yl)ethylcarbamoyl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[2-(1-methylpyrazol-4-yl)ethylcarbamoyl]acetamide
PubChem CID80688704
Molecular FormulaC9H13ClN4O2
Molecular Weight244.68 g/mol
Exact Mass244.07
IUPAC Name2-chloro-N-[2-(1-methylpyrazol-4-yl)ethylcarbamoyl]acetamide
SMILESCn1cc(CCNC(=O)NC(=O)CCl)cn1
InChIInChI=1S/C9H13ClN4O2/c1-14-6-7(5-12-14)2-3-11-9(16)13-8(15)4-10/h5-6H,2-4H2,1H3,(H2,11,13,15,16)
InChIKeyFXSDIJFJTRXADP-UHFFFAOYSA-N
XLogP0.03
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.68
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(methylamino)-N-[2-(1-methylpyrazol-4-yl)ethyl]propanamide
CID 80682637
1-[2-(1-methylpyrazol-4-yl)ethyl]-3-propylurea
CID 47239068
5-chloro-N-[2-(1-methylpyrazol-4-yl)ethyl]pentanamide
CID 80683229
N-[2-(1-methylpyrazol-4-yl)ethyl]-4-oxopentanamide
CID 80682207
3-(tert-butylamino)-N-[2-(1-methylpyrazol-4-yl)ethyl]propanamide
CID 80682189
4-hydroxy-N-[2-(1-methylpyrazol-4-yl)ethyl]butanamide
CID 80686901
N-[2-(1-methylpyrazol-4-yl)ethyl]-2-(4-sulfanylphenyl)acetamide
CID 107032863
2-[2-(1-methylpyrazol-4-yl)ethylcarbamoylamino]propanoic acid
CID 80689022
1-amino-N-[2-(1-methylpyrazol-4-yl)ethyl]cyclopentane-1-carboxamide
CID 80682990
N-[2-(1-methylpyrazol-4-yl)ethyl]-2-[1-(sulfanylmethyl)cyclopropyl]acetamide
CID 107032870
2-chloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]acetamide
CID 80689665
2-methyl-4-[2-(1-methylpyrazol-4-yl)ethylcarbamoylamino]butanoic acid
CID 80689654

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(1-methylpyrazol-4-yl)ethylcarbamoyl]acetamide?
The IUPAC name of 2-chloro-N-[2-(1-methylpyrazol-4-yl)ethylcarbamoyl]acetamide (CID 80688704) is 2-chloro-N-[2-(1-methylpyrazol-4-yl)ethylcarbamoyl]acetamide.
What is the SMILES notation for 2-chloro-N-[2-(1-methylpyrazol-4-yl)ethylcarbamoyl]acetamide?
The canonical SMILES for 2-chloro-N-[2-(1-methylpyrazol-4-yl)ethylcarbamoyl]acetamide is Cn1cc(CCNC(=O)NC(=O)CCl)cn1.
What is the InChIKey of 2-chloro-N-[2-(1-methylpyrazol-4-yl)ethylcarbamoyl]acetamide?
The InChIKey is FXSDIJFJTRXADP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN4O2/c1-14-6-7(5-12-14)2-3-11-9(16)13-8(15)4-10/h5-6H,2-4H2,1H3,(H2,11,13,15,16).
What are the key properties of 2-chloro-N-[2-(1-methylpyrazol-4-yl)ethylcarbamoyl]acetamide?
2-chloro-N-[2-(1-methylpyrazol-4-yl)ethylcarbamoyl]acetamide has a molecular weight of 244.68 g/mol, XLogP of 0.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(1-methylpyrazol-4-yl)ethylcarbamoyl]acetamide is sourced from PubChem (CID 80688704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).