5-amino-3-(2-chloro-4-methoxyphenyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)pyrazole-4-carboxamide

C21H24ClN5O3 — CID 73051791

IUPAC5-amino-3-(2-chloro-4-methoxyphenyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)pyrazole-4-carboxamide
SMILESC=CC(=O)N1CCC2(CC(n3nc(-c4ccc(OC)cc4Cl)c(C(N)=O)c3N)C2)C1
InChIInChI=1S/C21H24ClN5O3/c1-3-16(28)26-7-6-21(11-26)9-12(10-21)27-19(23)17(20(24)29)18(25-27)14-5-4-13(30-2)8-15(14)22/h3-5,8,12H,1,6-7,9-11,23H2,2H3,(H2,24,29)
InChIKeyUTMVPGUJZCZHTH-UHFFFAOYSA-N
MW429.91 g/mol
LogP2.63
Rot. Bonds5

About 5-amino-3-(2-chloro-4-methoxyphenyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)pyrazole-4-carboxamide

5-amino-3-(2-chloro-4-methoxyphenyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)pyrazole-4-carboxamide (PubChem CID 73051791) has the molecular formula C21H24ClN5O3 and a molecular weight of 429.91 g/mol. Its IUPAC name is 5-amino-3-(2-chloro-4-methoxyphenyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-3-(2-chloro-4-methoxyphenyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)pyrazole-4-carboxamide
PubChem CID73051791
Molecular FormulaC21H24ClN5O3
Molecular Weight429.91 g/mol
Exact Mass429.16
IUPAC Name5-amino-3-(2-chloro-4-methoxyphenyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)pyrazole-4-carboxamide
SMILESC=CC(=O)N1CCC2(CC(n3nc(-c4ccc(OC)cc4Cl)c(C(N)=O)c3N)C2)C1
InChIInChI=1S/C21H24ClN5O3/c1-3-16(28)26-7-6-21(11-26)9-12(10-21)27-19(23)17(20(24)29)18(25-27)14-5-4-13(30-2)8-15(14)22/h3-5,8,12H,1,6-7,9-11,23H2,2H3,(H2,24,29)
InChIKeyUTMVPGUJZCZHTH-UHFFFAOYSA-N
XLogP2.63
TPSA116.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.91
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(2-chloro-4-methoxyphenyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)pyrazole-4-carboxamide?
The IUPAC name of 5-amino-3-(2-chloro-4-methoxyphenyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)pyrazole-4-carboxamide (CID 73051791) is 5-amino-3-(2-chloro-4-methoxyphenyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-3-(2-chloro-4-methoxyphenyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-3-(2-chloro-4-methoxyphenyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)pyrazole-4-carboxamide is C=CC(=O)N1CCC2(CC(n3nc(-c4ccc(OC)cc4Cl)c(C(N)=O)c3N)C2)C1.
What is the InChIKey of 5-amino-3-(2-chloro-4-methoxyphenyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)pyrazole-4-carboxamide?
The InChIKey is UTMVPGUJZCZHTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5O3/c1-3-16(28)26-7-6-21(11-26)9-12(10-21)27-19(23)17(20(24)29)18(25-27)14-5-4-13(30-2)8-15(14)22/h3-5,8,12H,1,6-7,9-11,23H2,2H3,(H2,24,29).
What are the key properties of 5-amino-3-(2-chloro-4-methoxyphenyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)pyrazole-4-carboxamide?
5-amino-3-(2-chloro-4-methoxyphenyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)pyrazole-4-carboxamide has a molecular weight of 429.91 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(2-chloro-4-methoxyphenyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 73051791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).