3-chloro-2-methyl-N-[1-(1H-pyrazol-4-yl)ethyl]propanamide

C9H14ClN3O — CID 106211094

IUPAC3-chloro-2-methyl-N-[1-(1H-pyrazol-4-yl)ethyl]propanamide
SMILESCC(CCl)C(=O)NC(C)c1cn[nH]c1
InChIInChI=1S/C9H14ClN3O/c1-6(3-10)9(14)13-7(2)8-4-11-12-5-8/h4-7H,3H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyBMFKNPHOZAIGOU-UHFFFAOYSA-N
MW215.68 g/mol
LogP1.46
Rot. Bonds4

About 3-chloro-2-methyl-N-[1-(1H-pyrazol-4-yl)ethyl]propanamide

3-chloro-2-methyl-N-[1-(1H-pyrazol-4-yl)ethyl]propanamide (PubChem CID 106211094) has the molecular formula C9H14ClN3O and a molecular weight of 215.68 g/mol. Its IUPAC name is 3-chloro-2-methyl-N-[1-(1H-pyrazol-4-yl)ethyl]propanamide.

Molecular Properties

Compound Name3-chloro-2-methyl-N-[1-(1H-pyrazol-4-yl)ethyl]propanamide
PubChem CID106211094
Molecular FormulaC9H14ClN3O
Molecular Weight215.68 g/mol
Exact Mass215.08
IUPAC Name3-chloro-2-methyl-N-[1-(1H-pyrazol-4-yl)ethyl]propanamide
SMILESCC(CCl)C(=O)NC(C)c1cn[nH]c1
InChIInChI=1S/C9H14ClN3O/c1-6(3-10)9(14)13-7(2)8-4-11-12-5-8/h4-7H,3H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyBMFKNPHOZAIGOU-UHFFFAOYSA-N
XLogP1.46
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.68
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-amino-2-methyl-N-[1-(1H-pyrazol-4-yl)ethyl]propanamide
CID 106212688
5-amino-2-methyl-N-[1-(1H-pyrazol-4-yl)ethyl]pentanamide
CID 106212676
2-(carbamoylamino)-4-methyl-N-[1-(1H-pyrazol-4-yl)ethyl]pentanamide
CID 103857035
3-chloro-2-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide
CID 106282499
2-(aminomethyl)-N-[1-(1H-pyrazol-4-yl)ethyl]pentanamide
CID 106212884
N-[1-(1H-pyrazol-4-yl)ethyl]butanamide
CID 103856506
methyl 2-[1-(1H-pyrazol-4-yl)ethylamino]butanoate
CID 104953289
2-cyano-N-[1-(1H-pyrazol-4-yl)ethyl]pentanamide
CID 106213470
(2S)-2-amino-3-phenyl-N-[1-(1H-pyrazol-4-yl)ethyl]propanamide
CID 106212809
3-methoxy-4-[1-(1H-pyrazol-4-yl)ethylcarbamoylamino]butanoic acid
CID 106215570
3-methylsulfanyl-N-[1-(1H-pyrazol-4-yl)ethyl]propanamide
CID 103856287
3-amino-3-methyl-N-[1-(1H-pyrazol-4-yl)ethyl]butanamide
CID 106212730

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-methyl-N-[1-(1H-pyrazol-4-yl)ethyl]propanamide?
The IUPAC name of 3-chloro-2-methyl-N-[1-(1H-pyrazol-4-yl)ethyl]propanamide (CID 106211094) is 3-chloro-2-methyl-N-[1-(1H-pyrazol-4-yl)ethyl]propanamide.
What is the SMILES notation for 3-chloro-2-methyl-N-[1-(1H-pyrazol-4-yl)ethyl]propanamide?
The canonical SMILES for 3-chloro-2-methyl-N-[1-(1H-pyrazol-4-yl)ethyl]propanamide is CC(CCl)C(=O)NC(C)c1cn[nH]c1.
What is the InChIKey of 3-chloro-2-methyl-N-[1-(1H-pyrazol-4-yl)ethyl]propanamide?
The InChIKey is BMFKNPHOZAIGOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN3O/c1-6(3-10)9(14)13-7(2)8-4-11-12-5-8/h4-7H,3H2,1-2H3,(H,11,12)(H,13,14).
What are the key properties of 3-chloro-2-methyl-N-[1-(1H-pyrazol-4-yl)ethyl]propanamide?
3-chloro-2-methyl-N-[1-(1H-pyrazol-4-yl)ethyl]propanamide has a molecular weight of 215.68 g/mol, XLogP of 1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methyl-N-[1-(1H-pyrazol-4-yl)ethyl]propanamide is sourced from PubChem (CID 106211094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).