1-tert-butyl-3-(7-chloroquinolin-3-yl)-4-propanimidoylpyrazol-5-amine

C19H22ClN5 — CID 137148327

IUPAC1-tert-butyl-3-(7-chloroquinolin-3-yl)-4-propanimidoylpyrazol-5-amine
SMILES[H]/N=C(\CC)c1c(-c2cnc3cc(Cl)ccc3c2)nn(C(C)(C)C)c1N
InChIInChI=1S/C19H22ClN5/c1-5-14(21)16-17(24-25(18(16)22)19(2,3)4)12-8-11-6-7-13(20)9-15(11)23-10-12/h6-10,21H,5,22H2,1-4H3/b21-14+
InChIKeyNMXMTOFCUCAFHU-KGENOOAVSA-N
MW355.87 g/mol
LogP4.87
Rot. Bonds3

About 1-tert-butyl-3-(7-chloroquinolin-3-yl)-4-propanimidoylpyrazol-5-amine

1-tert-butyl-3-(7-chloroquinolin-3-yl)-4-propanimidoylpyrazol-5-amine (PubChem CID 137148327) has the molecular formula C19H22ClN5 and a molecular weight of 355.87 g/mol. Its IUPAC name is 1-tert-butyl-3-(7-chloroquinolin-3-yl)-4-propanimidoylpyrazol-5-amine.

Molecular Properties

Compound Name1-tert-butyl-3-(7-chloroquinolin-3-yl)-4-propanimidoylpyrazol-5-amine
PubChem CID137148327
Molecular FormulaC19H22ClN5
Molecular Weight355.87 g/mol
Exact Mass355.16
IUPAC Name1-tert-butyl-3-(7-chloroquinolin-3-yl)-4-propanimidoylpyrazol-5-amine
SMILES[H]/N=C(\CC)c1c(-c2cnc3cc(Cl)ccc3c2)nn(C(C)(C)C)c1N
InChIInChI=1S/C19H22ClN5/c1-5-14(21)16-17(24-25(18(16)22)19(2,3)4)12-8-11-6-7-13(20)9-15(11)23-10-12/h6-10,21H,5,22H2,1-4H3/b21-14+
InChIKeyNMXMTOFCUCAFHU-KGENOOAVSA-N
XLogP4.87
TPSA80.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.87
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(7-chloroquinolin-3-yl)-4-propanimidoylpyrazol-5-amine?
The IUPAC name of 1-tert-butyl-3-(7-chloroquinolin-3-yl)-4-propanimidoylpyrazol-5-amine (CID 137148327) is 1-tert-butyl-3-(7-chloroquinolin-3-yl)-4-propanimidoylpyrazol-5-amine.
What is the SMILES notation for 1-tert-butyl-3-(7-chloroquinolin-3-yl)-4-propanimidoylpyrazol-5-amine?
The canonical SMILES for 1-tert-butyl-3-(7-chloroquinolin-3-yl)-4-propanimidoylpyrazol-5-amine is [H]/N=C(\CC)c1c(-c2cnc3cc(Cl)ccc3c2)nn(C(C)(C)C)c1N.
What is the InChIKey of 1-tert-butyl-3-(7-chloroquinolin-3-yl)-4-propanimidoylpyrazol-5-amine?
The InChIKey is NMXMTOFCUCAFHU-KGENOOAVSA-N. The full InChI is InChI=1S/C19H22ClN5/c1-5-14(21)16-17(24-25(18(16)22)19(2,3)4)12-8-11-6-7-13(20)9-15(11)23-10-12/h6-10,21H,5,22H2,1-4H3/b21-14+.
What are the key properties of 1-tert-butyl-3-(7-chloroquinolin-3-yl)-4-propanimidoylpyrazol-5-amine?
1-tert-butyl-3-(7-chloroquinolin-3-yl)-4-propanimidoylpyrazol-5-amine has a molecular weight of 355.87 g/mol, XLogP of 4.87, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(7-chloroquinolin-3-yl)-4-propanimidoylpyrazol-5-amine is sourced from PubChem (CID 137148327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).