1-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-yn-1-amine

C13H12ClN3 — CID 102547779

IUPAC1-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-yn-1-amine
SMILESC#CC(N)c1c(C)nn(-c2ccccc2)c1Cl
InChIInChI=1S/C13H12ClN3/c1-3-11(15)12-9(2)16-17(13(12)14)10-7-5-4-6-8-10/h1,4-8,11H,15H2,2H3
InChIKeyZUUMFXABAXEILF-UHFFFAOYSA-N
MW245.71 g/mol
LogP2.47
Rot. Bonds2

About 1-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-yn-1-amine

1-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-yn-1-amine (PubChem CID 102547779) has the molecular formula C13H12ClN3 and a molecular weight of 245.71 g/mol. Its IUPAC name is 1-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-yn-1-amine.

Molecular Properties

Compound Name1-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-yn-1-amine
PubChem CID102547779
Molecular FormulaC13H12ClN3
Molecular Weight245.71 g/mol
Exact Mass245.07
IUPAC Name1-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-yn-1-amine
SMILESC#CC(N)c1c(C)nn(-c2ccccc2)c1Cl
InChIInChI=1S/C13H12ClN3/c1-3-11(15)12-9(2)16-17(13(12)14)10-7-5-4-6-8-10/h1,4-8,11H,15H2,2H3
InChIKeyZUUMFXABAXEILF-UHFFFAOYSA-N
XLogP2.47
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.71
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2,3-dihydroxypropanenitrile
CID 171871610
1-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-en-1-ol
CID 156903975
3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-(2-methyl-1H-indol-3-yl)methyl]-2-methyl-1H-indole
CID 54752182
(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidenehydrazine
CID 699347
3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170815981
[4-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)phenyl]methanol
CID 102580261
(NE)-N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydroxylamine
CID 6483733
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-fluoroethanamine
CID 115039542
3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)propan-1-ol
CID 170887531
ethyl 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanoate
CID 62085446
(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl-[(1R)-1-(2-chlorophenyl)ethyl]azanium
CID 8598898
3-(4-chlorophenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanoic acid
CID 101421740

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-yn-1-amine?
The IUPAC name of 1-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-yn-1-amine (CID 102547779) is 1-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-yn-1-amine.
What is the SMILES notation for 1-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-yn-1-amine?
The canonical SMILES for 1-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-yn-1-amine is C#CC(N)c1c(C)nn(-c2ccccc2)c1Cl.
What is the InChIKey of 1-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-yn-1-amine?
The InChIKey is ZUUMFXABAXEILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3/c1-3-11(15)12-9(2)16-17(13(12)14)10-7-5-4-6-8-10/h1,4-8,11H,15H2,2H3.
What are the key properties of 1-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-yn-1-amine?
1-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-yn-1-amine has a molecular weight of 245.71 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-yn-1-amine is sourced from PubChem (CID 102547779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).