2-chloro-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide

C14H16ClN3O — CID 47002122

IUPAC2-chloro-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide
SMILESCc1nn(-c2ccccc2)c(C)c1NC(=O)C(C)Cl
InChIInChI=1S/C14H16ClN3O/c1-9(15)14(19)16-13-10(2)17-18(11(13)3)12-7-5-4-6-8-12/h4-9H,1-3H3,(H,16,19)
InChIKeyJITVRYVZPHFBDV-UHFFFAOYSA-N
MW277.76 g/mol
LogP3.05
Rot. Bonds3

About 2-chloro-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide

2-chloro-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide (PubChem CID 47002122) has the molecular formula C14H16ClN3O and a molecular weight of 277.76 g/mol. Its IUPAC name is 2-chloro-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide.

Molecular Properties

Compound Name2-chloro-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide
PubChem CID47002122
Molecular FormulaC14H16ClN3O
Molecular Weight277.76 g/mol
Exact Mass277.10
IUPAC Name2-chloro-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide
SMILESCc1nn(-c2ccccc2)c(C)c1NC(=O)C(C)Cl
InChIInChI=1S/C14H16ClN3O/c1-9(15)14(19)16-13-10(2)17-18(11(13)3)12-7-5-4-6-8-12/h4-9H,1-3H3,(H,16,19)
InChIKeyJITVRYVZPHFBDV-UHFFFAOYSA-N
XLogP3.05
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.76
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenyl)sulfanyl-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide
CID 16575388
2-butylsulfanyl-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide
CID 134037906
N-(4-chlorophenyl)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]propanamide
CID 24628215
(2S)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(6-methoxynaphthalen-2-yl)propanamide
CID 16575327
1-tert-butyl-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)urea
CID 78834613
2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
CID 9334963
(2S)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(3R)-3-methyl-4-oxopiperidin-1-yl]propanamide
CID 100626167
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl]-[(1R)-1-phenylethyl]azanium
CID 8897851
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-fluorobenzamide
CID 51275491
2-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
CID 4583375
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-phenylsulfanylacetamide
CID 78762299
[(1R)-1-(4-chlorophenyl)ethyl]-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl]azanium
CID 9334966

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide?
The IUPAC name of 2-chloro-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide (CID 47002122) is 2-chloro-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide.
What is the SMILES notation for 2-chloro-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide?
The canonical SMILES for 2-chloro-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide is Cc1nn(-c2ccccc2)c(C)c1NC(=O)C(C)Cl.
What is the InChIKey of 2-chloro-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide?
The InChIKey is JITVRYVZPHFBDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O/c1-9(15)14(19)16-13-10(2)17-18(11(13)3)12-7-5-4-6-8-12/h4-9H,1-3H3,(H,16,19).
What are the key properties of 2-chloro-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide?
2-chloro-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide has a molecular weight of 277.76 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide is sourced from PubChem (CID 47002122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).