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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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).