4-amino-5-tert-butyl-2-(3-chlorophenyl)-1-propylpyrazol-3-one

C16H22ClN3O — CID 61270607

IUPAC4-amino-5-tert-butyl-2-(3-chlorophenyl)-1-propylpyrazol-3-one
SMILESCCCn1c(C(C)(C)C)c(N)c(=O)n1-c1cccc(Cl)c1
InChIInChI=1S/C16H22ClN3O/c1-5-9-19-14(16(2,3)4)13(18)15(21)20(19)12-8-6-7-11(17)10-12/h6-8,10H,5,9,18H2,1-4H3
InChIKeyRSAMEVLEZQKKOM-UHFFFAOYSA-N
MW307.82 g/mol
LogP3.58
Rot. Bonds3

About 4-amino-5-tert-butyl-2-(3-chlorophenyl)-1-propylpyrazol-3-one

4-amino-5-tert-butyl-2-(3-chlorophenyl)-1-propylpyrazol-3-one (PubChem CID 61270607) has the molecular formula C16H22ClN3O and a molecular weight of 307.82 g/mol. Its IUPAC name is 4-amino-5-tert-butyl-2-(3-chlorophenyl)-1-propylpyrazol-3-one.

Molecular Properties

Compound Name4-amino-5-tert-butyl-2-(3-chlorophenyl)-1-propylpyrazol-3-one
PubChem CID61270607
Molecular FormulaC16H22ClN3O
Molecular Weight307.82 g/mol
Exact Mass307.15
IUPAC Name4-amino-5-tert-butyl-2-(3-chlorophenyl)-1-propylpyrazol-3-one
SMILESCCCn1c(C(C)(C)C)c(N)c(=O)n1-c1cccc(Cl)c1
InChIInChI=1S/C16H22ClN3O/c1-5-9-19-14(16(2,3)4)13(18)15(21)20(19)12-8-6-7-11(17)10-12/h6-8,10H,5,9,18H2,1-4H3
InChIKeyRSAMEVLEZQKKOM-UHFFFAOYSA-N
XLogP3.58
TPSA52.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.82
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-2-(4-bromophenyl)-5-tert-butyl-1-propylpyrazol-3-one
CID 61271371
4-amino-5-tert-butyl-1-ethyl-2-(3-methylphenyl)pyrazol-3-one
CID 61270792
4-amino-2-benzyl-5-tert-butyl-1-propylpyrazol-3-one
CID 61271755
4-amino-5-ethyl-2-(3-methylphenyl)-1-propylpyrazol-3-one
CID 61271001
4-amino-2-(3,4-dichlorophenyl)-5-methyl-1-propylpyrazol-3-one
CID 61272535
4-amino-2-(3-bromophenyl)-5-ethyl-1-propylpyrazol-3-one
CID 61272953
4-amino-2-(3,4-dichlorophenyl)-5-ethyl-1-propylpyrazol-3-one
CID 61272735
4-amino-2-(4-chloro-3-fluorophenyl)-5-(methoxymethyl)-1-propylpyrazol-3-one
CID 79129275
4-amino-2-(3-bromophenyl)-1-ethyl-5-propylpyrazol-3-one
CID 61270403
4-amino-2-benzyl-5-tert-butyl-1-methylpyrazol-3-one
CID 43163628
4-amino-5-tert-butyl-1-ethyl-2-[(3-fluorophenyl)methyl]pyrazol-3-one
CID 63278592
4-amino-2-(3-bromophenyl)-1,5-diethylpyrazol-3-one
CID 61270601

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-tert-butyl-2-(3-chlorophenyl)-1-propylpyrazol-3-one?
The IUPAC name of 4-amino-5-tert-butyl-2-(3-chlorophenyl)-1-propylpyrazol-3-one (CID 61270607) is 4-amino-5-tert-butyl-2-(3-chlorophenyl)-1-propylpyrazol-3-one.
What is the SMILES notation for 4-amino-5-tert-butyl-2-(3-chlorophenyl)-1-propylpyrazol-3-one?
The canonical SMILES for 4-amino-5-tert-butyl-2-(3-chlorophenyl)-1-propylpyrazol-3-one is CCCn1c(C(C)(C)C)c(N)c(=O)n1-c1cccc(Cl)c1.
What is the InChIKey of 4-amino-5-tert-butyl-2-(3-chlorophenyl)-1-propylpyrazol-3-one?
The InChIKey is RSAMEVLEZQKKOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O/c1-5-9-19-14(16(2,3)4)13(18)15(21)20(19)12-8-6-7-11(17)10-12/h6-8,10H,5,9,18H2,1-4H3.
What are the key properties of 4-amino-5-tert-butyl-2-(3-chlorophenyl)-1-propylpyrazol-3-one?
4-amino-5-tert-butyl-2-(3-chlorophenyl)-1-propylpyrazol-3-one has a molecular weight of 307.82 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-tert-butyl-2-(3-chlorophenyl)-1-propylpyrazol-3-one is sourced from PubChem (CID 61270607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).