5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-(3-chloro-4-propoxyphenyl)-N-methylpyrazole-4-carboxamide

C24H28ClN5O3 — CID 144571631

IUPAC5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-(3-chloro-4-propoxyphenyl)-N-methylpyrazole-4-carboxamide
SMILESCC#CC(=O)N1CC2(CC(n3nc(-c4ccc(OCCC)c(Cl)c4)c(C(=O)NC)c3N)C2)C1
InChIInChI=1S/C24H28ClN5O3/c1-4-6-19(31)29-13-24(14-29)11-16(12-24)30-22(26)20(23(32)27-3)21(28-30)15-7-8-18(17(25)10-15)33-9-5-2/h7-8,10,16H,5,9,11-14,26H2,1-3H3,(H,27,32)
InChIKeyCSTBDYSEIWOVQR-UHFFFAOYSA-N
MW469.97 g/mol
LogP3.12
Rot. Bonds6

About 5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-(3-chloro-4-propoxyphenyl)-N-methylpyrazole-4-carboxamide

5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-(3-chloro-4-propoxyphenyl)-N-methylpyrazole-4-carboxamide (PubChem CID 144571631) has the molecular formula C24H28ClN5O3 and a molecular weight of 469.97 g/mol. Its IUPAC name is 5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-(3-chloro-4-propoxyphenyl)-N-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-(3-chloro-4-propoxyphenyl)-N-methylpyrazole-4-carboxamide
PubChem CID144571631
Molecular FormulaC24H28ClN5O3
Molecular Weight469.97 g/mol
Exact Mass469.19
IUPAC Name5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-(3-chloro-4-propoxyphenyl)-N-methylpyrazole-4-carboxamide
SMILESCC#CC(=O)N1CC2(CC(n3nc(-c4ccc(OCCC)c(Cl)c4)c(C(=O)NC)c3N)C2)C1
InChIInChI=1S/C24H28ClN5O3/c1-4-6-19(31)29-13-24(14-29)11-16(12-24)30-22(26)20(23(32)27-3)21(28-30)15-7-8-18(17(25)10-15)33-9-5-2/h7-8,10,16H,5,9,11-14,26H2,1-3H3,(H,27,32)
InChIKeyCSTBDYSEIWOVQR-UHFFFAOYSA-N
XLogP3.12
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.97
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methylpyrazole-4-carboxamide
CID 144571694
5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-(4-propoxyphenyl)pyrazole-4-carboxamide
CID 73051626
5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-(4-propoxyphenyl)pyrazole-4-carboxamide;bis(5-amino-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)-3-(4-propoxyphenyl)pyrazole-4-carboxamide)
CID 161052511
5-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methyl-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazole-4-carboxamide
CID 144571816
5-amino-3-(1-benzylpyrazol-4-yl)-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)pyrazole-4-carboxamide
CID 129255258
5-amino-N-methyl-1-(6-methyl-6-azaspiro[3.4]octan-2-yl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide;but-2-ynal
CID 144571820
5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]pyrazole-4-carboxamide
CID 129255276
1-[6-[4-amino-3-(6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]but-2-yn-1-one
CID 85473257
5-amino-N,1-dimethyl-3-(4-propoxyphenyl)pyrazole-4-carboxamide
CID 144571675
dimethyl 3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388707
5-amino-3-(3-chloro-4-propan-2-yloxyphenyl)-1-(1-prop-2-enoylpiperidin-4-yl)pyrazole-4-carboxamide
CID 123810203
5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-[1-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide
CID 129255221

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-(3-chloro-4-propoxyphenyl)-N-methylpyrazole-4-carboxamide?
The IUPAC name of 5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-(3-chloro-4-propoxyphenyl)-N-methylpyrazole-4-carboxamide (CID 144571631) is 5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-(3-chloro-4-propoxyphenyl)-N-methylpyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-(3-chloro-4-propoxyphenyl)-N-methylpyrazole-4-carboxamide?
The canonical SMILES for 5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-(3-chloro-4-propoxyphenyl)-N-methylpyrazole-4-carboxamide is CC#CC(=O)N1CC2(CC(n3nc(-c4ccc(OCCC)c(Cl)c4)c(C(=O)NC)c3N)C2)C1.
What is the InChIKey of 5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-(3-chloro-4-propoxyphenyl)-N-methylpyrazole-4-carboxamide?
The InChIKey is CSTBDYSEIWOVQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN5O3/c1-4-6-19(31)29-13-24(14-29)11-16(12-24)30-22(26)20(23(32)27-3)21(28-30)15-7-8-18(17(25)10-15)33-9-5-2/h7-8,10,16H,5,9,11-14,26H2,1-3H3,(H,27,32).
What are the key properties of 5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-(3-chloro-4-propoxyphenyl)-N-methylpyrazole-4-carboxamide?
5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-(3-chloro-4-propoxyphenyl)-N-methylpyrazole-4-carboxamide has a molecular weight of 469.97 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-(3-chloro-4-propoxyphenyl)-N-methylpyrazole-4-carboxamide is sourced from PubChem (CID 144571631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).