(4-aminophenyl)-(4-chloro-1-ethylpyrazol-5-yl)methanone

C12H12ClN3O — CID 114668108

IUPAC(4-aminophenyl)-(4-chloro-1-ethylpyrazol-5-yl)methanone
SMILESCCn1ncc(Cl)c1C(=O)c1ccc(N)cc1
InChIInChI=1S/C12H12ClN3O/c1-2-16-11(10(13)7-15-16)12(17)8-3-5-9(14)6-4-8/h3-7H,2,14H2,1H3
InChIKeyCIBBNXNBNNAHAB-UHFFFAOYSA-N
MW249.70 g/mol
LogP2.37
Rot. Bonds3

About (4-aminophenyl)-(4-chloro-1-ethylpyrazol-5-yl)methanone

(4-aminophenyl)-(4-chloro-1-ethylpyrazol-5-yl)methanone (PubChem CID 114668108) has the molecular formula C12H12ClN3O and a molecular weight of 249.70 g/mol. Its IUPAC name is (4-aminophenyl)-(4-chloro-1-ethylpyrazol-5-yl)methanone.

Molecular Properties

Compound Name(4-aminophenyl)-(4-chloro-1-ethylpyrazol-5-yl)methanone
PubChem CID114668108
Molecular FormulaC12H12ClN3O
Molecular Weight249.70 g/mol
Exact Mass249.07
IUPAC Name(4-aminophenyl)-(4-chloro-1-ethylpyrazol-5-yl)methanone
SMILESCCn1ncc(Cl)c1C(=O)c1ccc(N)cc1
InChIInChI=1S/C12H12ClN3O/c1-2-16-11(10(13)7-15-16)12(17)8-3-5-9(14)6-4-8/h3-7H,2,14H2,1H3
InChIKeyCIBBNXNBNNAHAB-UHFFFAOYSA-N
XLogP2.37
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.70
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-amino-3,5-dichlorophenyl)-(4-chloro-1-ethylpyrazol-5-yl)methanone
CID 114671121
(4-chloro-1-ethylpyrazol-5-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 57229861
(3-amino-5-bromophenyl)-(4-chloro-1-ethylpyrazol-5-yl)methanone
CID 114670517
(4-chloro-1-ethylpyrazol-5-yl)-(3-chlorophenyl)methanone
CID 54068469
(4-amino-3-fluorophenyl)-(4-chloro-1-propylpyrazol-5-yl)methanone
CID 114667997
(4-amino-3-bromophenyl)-(4-chloro-1-propylpyrazol-5-yl)methanone
CID 114669787
(4-chloro-1-ethylpyrazol-5-yl)-(1,3-diethylpyrazol-5-yl)methanone
CID 105130314
(4-chloro-1-ethylpyrazol-5-yl)-(5-methyl-1-benzofuran-2-yl)methanone
CID 105130288
[2-amino-5-(trifluoromethyl)phenyl]-(4-chloro-1-ethylpyrazol-5-yl)methanone
CID 114642238
(3-bromo-4-chlorophenyl)-(4-bromo-1-ethylpyrazol-5-yl)methanone
CID 114642070
(4-chloro-1-ethylpyrazol-5-yl)-(2-methoxyphenyl)methanone
CID 57214416
(4-chloro-1-ethylpyrazol-5-yl)-(2,4-dibromophenyl)methanone
CID 114019163

Frequently Asked Questions

What is the IUPAC name of (4-aminophenyl)-(4-chloro-1-ethylpyrazol-5-yl)methanone?
The IUPAC name of (4-aminophenyl)-(4-chloro-1-ethylpyrazol-5-yl)methanone (CID 114668108) is (4-aminophenyl)-(4-chloro-1-ethylpyrazol-5-yl)methanone.
What is the SMILES notation for (4-aminophenyl)-(4-chloro-1-ethylpyrazol-5-yl)methanone?
The canonical SMILES for (4-aminophenyl)-(4-chloro-1-ethylpyrazol-5-yl)methanone is CCn1ncc(Cl)c1C(=O)c1ccc(N)cc1.
What is the InChIKey of (4-aminophenyl)-(4-chloro-1-ethylpyrazol-5-yl)methanone?
The InChIKey is CIBBNXNBNNAHAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O/c1-2-16-11(10(13)7-15-16)12(17)8-3-5-9(14)6-4-8/h3-7H,2,14H2,1H3.
What are the key properties of (4-aminophenyl)-(4-chloro-1-ethylpyrazol-5-yl)methanone?
(4-aminophenyl)-(4-chloro-1-ethylpyrazol-5-yl)methanone has a molecular weight of 249.70 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminophenyl)-(4-chloro-1-ethylpyrazol-5-yl)methanone is sourced from PubChem (CID 114668108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).