5-amino-1-[(4S)-1-prop-2-enoylazocan-4-yl]-3-(4-propoxyphenyl)pyrazole-4-carboxamide

C23H31N5O3 — CID 138549514

IUPAC5-amino-1-[(4S)-1-prop-2-enoylazocan-4-yl]-3-(4-propoxyphenyl)pyrazole-4-carboxamide
SMILESC=CC(=O)N1CCCC[C@H](n2nc(-c3ccc(OCCC)cc3)c(C(N)=O)c2N)CC1
InChIInChI=1S/C23H31N5O3/c1-3-15-31-18-10-8-16(9-11-18)21-20(23(25)30)22(24)28(26-21)17-7-5-6-13-27(14-12-17)19(29)4-2/h4,8-11,17H,2-3,5-7,12-15,24H2,1H3,(H2,25,30)/t17-/m0/s1
InChIKeyCWUOKZRQPCOIEO-KRWDZBQOSA-N
MW425.53 g/mol
LogP3.15
Rot. Bonds7

About 5-amino-1-[(4S)-1-prop-2-enoylazocan-4-yl]-3-(4-propoxyphenyl)pyrazole-4-carboxamide

5-amino-1-[(4S)-1-prop-2-enoylazocan-4-yl]-3-(4-propoxyphenyl)pyrazole-4-carboxamide (PubChem CID 138549514) has the molecular formula C23H31N5O3 and a molecular weight of 425.53 g/mol. Its IUPAC name is 5-amino-1-[(4S)-1-prop-2-enoylazocan-4-yl]-3-(4-propoxyphenyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-[(4S)-1-prop-2-enoylazocan-4-yl]-3-(4-propoxyphenyl)pyrazole-4-carboxamide
PubChem CID138549514
Molecular FormulaC23H31N5O3
Molecular Weight425.53 g/mol
Exact Mass425.24
IUPAC Name5-amino-1-[(4S)-1-prop-2-enoylazocan-4-yl]-3-(4-propoxyphenyl)pyrazole-4-carboxamide
SMILESC=CC(=O)N1CCCC[C@H](n2nc(-c3ccc(OCCC)cc3)c(C(N)=O)c2N)CC1
InChIInChI=1S/C23H31N5O3/c1-3-15-31-18-10-8-16(9-11-18)21-20(23(25)30)22(24)28(26-21)17-7-5-6-13-27(14-12-17)19(29)4-2/h4,8-11,17H,2-3,5-7,12-15,24H2,1H3,(H2,25,30)/t17-/m0/s1
InChIKeyCWUOKZRQPCOIEO-KRWDZBQOSA-N
XLogP3.15
TPSA116.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 53.15
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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Related Compounds

5-amino-1-[(4S)-1-prop-2-enoylazocan-4-yl]-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 138549790
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-(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-(4-propoxyphenyl)pyrazole-4-carboxamide
CID 73051626
5-amino-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide
CID 73052589
5-amino-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide
CID 73051468
5-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;1-(1-but-2-ynoylpiperidin-4-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-4-yl)pyrazole-4-carboxamide
CID 161201505
5-amino-N-methyl-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide
CID 75202756
5-amino-3-[4-(2-methyl-5-nitrophenoxy)phenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazole-4-carboxamide
CID 118451826
5-amino-1-[(4S)-1-but-2-ynoylazocan-4-yl]-3-(6-phenoxy-3-pyridinyl)pyrazole-4-carboxamide
CID 138549596
5-amino-3-[4-(2,2-difluorobut-3-enoxy)phenyl]-1-(3-methylcyclobutyl)pyrazole-4-carboxamide
CID 123530965
5-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)-3-(4-cyclohexyloxyphenyl)pyrazole-4-carboxamide
CID 163208541

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[(4S)-1-prop-2-enoylazocan-4-yl]-3-(4-propoxyphenyl)pyrazole-4-carboxamide?
The IUPAC name of 5-amino-1-[(4S)-1-prop-2-enoylazocan-4-yl]-3-(4-propoxyphenyl)pyrazole-4-carboxamide (CID 138549514) is 5-amino-1-[(4S)-1-prop-2-enoylazocan-4-yl]-3-(4-propoxyphenyl)pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-[(4S)-1-prop-2-enoylazocan-4-yl]-3-(4-propoxyphenyl)pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-1-[(4S)-1-prop-2-enoylazocan-4-yl]-3-(4-propoxyphenyl)pyrazole-4-carboxamide is C=CC(=O)N1CCCC[C@H](n2nc(-c3ccc(OCCC)cc3)c(C(N)=O)c2N)CC1.
What is the InChIKey of 5-amino-1-[(4S)-1-prop-2-enoylazocan-4-yl]-3-(4-propoxyphenyl)pyrazole-4-carboxamide?
The InChIKey is CWUOKZRQPCOIEO-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H31N5O3/c1-3-15-31-18-10-8-16(9-11-18)21-20(23(25)30)22(24)28(26-21)17-7-5-6-13-27(14-12-17)19(29)4-2/h4,8-11,17H,2-3,5-7,12-15,24H2,1H3,(H2,25,30)/t17-/m0/s1.
What are the key properties of 5-amino-1-[(4S)-1-prop-2-enoylazocan-4-yl]-3-(4-propoxyphenyl)pyrazole-4-carboxamide?
5-amino-1-[(4S)-1-prop-2-enoylazocan-4-yl]-3-(4-propoxyphenyl)pyrazole-4-carboxamide has a molecular weight of 425.53 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[(4S)-1-prop-2-enoylazocan-4-yl]-3-(4-propoxyphenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 138549514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).