5-amino-3-(5-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)-1-methylpyrazole-4-carboxamide;1-pyrrolidin-1-ylprop-2-en-1-one

C22H28ClN5O2 — CID 144997737

IUPAC5-amino-3-(5-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)-1-methylpyrazole-4-carboxamide;1-pyrrolidin-1-ylprop-2-en-1-one
SMILESC=CC(=O)N1CCCC1.Cn1nc(C2CCc3c(Cl)cccc3C2)c(C(N)=O)c1N
InChIInChI=1S/C15H17ClN4O.C7H11NO/c1-20-14(17)12(15(18)21)13(19-20)9-5-6-10-8(7-9)3-2-4-11(10)16;1-2-7(9)8-5-3-4-6-8/h2-4,9H,5-7,17H2,1H3,(H2,18,21);2H,1,3-6H2
InChIKeyZKLMPJCNVKOADC-UHFFFAOYSA-N
MW429.95 g/mol
LogP2.82
Rot. Bonds3

About 5-amino-3-(5-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)-1-methylpyrazole-4-carboxamide;1-pyrrolidin-1-ylprop-2-en-1-one

5-amino-3-(5-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)-1-methylpyrazole-4-carboxamide;1-pyrrolidin-1-ylprop-2-en-1-one (PubChem CID 144997737) has the molecular formula C22H28ClN5O2 and a molecular weight of 429.95 g/mol. Its IUPAC name is 5-amino-3-(5-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)-1-methylpyrazole-4-carboxamide;1-pyrrolidin-1-ylprop-2-en-1-one.

Molecular Properties

Compound Name5-amino-3-(5-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)-1-methylpyrazole-4-carboxamide;1-pyrrolidin-1-ylprop-2-en-1-one
PubChem CID144997737
Molecular FormulaC22H28ClN5O2
Molecular Weight429.95 g/mol
Exact Mass429.19
IUPAC Name5-amino-3-(5-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)-1-methylpyrazole-4-carboxamide;1-pyrrolidin-1-ylprop-2-en-1-one
SMILESC=CC(=O)N1CCCC1.Cn1nc(C2CCc3c(Cl)cccc3C2)c(C(N)=O)c1N
InChIInChI=1S/C15H17ClN4O.C7H11NO/c1-20-14(17)12(15(18)21)13(19-20)9-5-6-10-8(7-9)3-2-4-11(10)16;1-2-7(9)8-5-3-4-6-8/h2-4,9H,5-7,17H2,1H3,(H2,18,21);2H,1,3-6H2
InChIKeyZKLMPJCNVKOADC-UHFFFAOYSA-N
XLogP2.82
TPSA107.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.95
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(5-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)-1-methylpyrazole-4-carboxamide;1-pyrrolidin-1-ylprop-2-en-1-one?
The IUPAC name of 5-amino-3-(5-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)-1-methylpyrazole-4-carboxamide;1-pyrrolidin-1-ylprop-2-en-1-one (CID 144997737) is 5-amino-3-(5-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)-1-methylpyrazole-4-carboxamide;1-pyrrolidin-1-ylprop-2-en-1-one.
What is the SMILES notation for 5-amino-3-(5-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)-1-methylpyrazole-4-carboxamide;1-pyrrolidin-1-ylprop-2-en-1-one?
The canonical SMILES for 5-amino-3-(5-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)-1-methylpyrazole-4-carboxamide;1-pyrrolidin-1-ylprop-2-en-1-one is C=CC(=O)N1CCCC1.Cn1nc(C2CCc3c(Cl)cccc3C2)c(C(N)=O)c1N.
What is the InChIKey of 5-amino-3-(5-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)-1-methylpyrazole-4-carboxamide;1-pyrrolidin-1-ylprop-2-en-1-one?
The InChIKey is ZKLMPJCNVKOADC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4O.C7H11NO/c1-20-14(17)12(15(18)21)13(19-20)9-5-6-10-8(7-9)3-2-4-11(10)16;1-2-7(9)8-5-3-4-6-8/h2-4,9H,5-7,17H2,1H3,(H2,18,21);2H,1,3-6H2.
What are the key properties of 5-amino-3-(5-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)-1-methylpyrazole-4-carboxamide;1-pyrrolidin-1-ylprop-2-en-1-one?
5-amino-3-(5-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)-1-methylpyrazole-4-carboxamide;1-pyrrolidin-1-ylprop-2-en-1-one has a molecular weight of 429.95 g/mol, XLogP of 2.82, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(5-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)-1-methylpyrazole-4-carboxamide;1-pyrrolidin-1-ylprop-2-en-1-one is sourced from PubChem (CID 144997737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).