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

C21H24F3N5O2 — CID 138549790

IUPAC5-amino-1-[(4S)-1-prop-2-enoylazocan-4-yl]-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
SMILESC=CC(=O)N1CCCC[C@H](n2nc(-c3ccc(C(F)(F)F)cc3)c(C(N)=O)c2N)CC1
InChIInChI=1S/C21H24F3N5O2/c1-2-16(30)28-11-4-3-5-15(10-12-28)29-19(25)17(20(26)31)18(27-29)13-6-8-14(9-7-13)21(22,23)24/h2,6-9,15H,1,3-5,10-12,25H2,(H2,26,31)/t15-/m0/s1
InChIKeyKYFFKIWAWZGLBL-HNNXBMFYSA-N
MW435.45 g/mol
LogP3.38
Rot. Bonds4

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

5-amino-1-[(4S)-1-prop-2-enoylazocan-4-yl]-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide (PubChem CID 138549790) has the molecular formula C21H24F3N5O2 and a molecular weight of 435.45 g/mol. Its IUPAC name is 5-amino-1-[(4S)-1-prop-2-enoylazocan-4-yl]-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-[(4S)-1-prop-2-enoylazocan-4-yl]-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
PubChem CID138549790
Molecular FormulaC21H24F3N5O2
Molecular Weight435.45 g/mol
Exact Mass435.19
IUPAC Name5-amino-1-[(4S)-1-prop-2-enoylazocan-4-yl]-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
SMILESC=CC(=O)N1CCCC[C@H](n2nc(-c3ccc(C(F)(F)F)cc3)c(C(N)=O)c2N)CC1
InChIInChI=1S/C21H24F3N5O2/c1-2-16(30)28-11-4-3-5-15(10-12-28)29-19(25)17(20(26)31)18(27-29)13-6-8-14(9-7-13)21(22,23)24/h2,6-9,15H,1,3-5,10-12,25H2,(H2,26,31)/t15-/m0/s1
InChIKeyKYFFKIWAWZGLBL-HNNXBMFYSA-N
XLogP3.38
TPSA107.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.45
LogP ≤ 53.38
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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Related Compounds

5-amino-1-[(4S)-1-prop-2-enoylazocan-4-yl]-3-(4-propoxyphenyl)pyrazole-4-carboxamide
CID 138549514
5-amino-1-(1-but-2-ynoylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 123581302
5-amino-3-(3-chloro-4-propan-2-yloxyphenyl)-1-(1-prop-2-enoylpiperidin-4-yl)pyrazole-4-carboxamide
CID 123810203
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-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide;methane
CID 144571814
5-amino-1-(1-but-2-ynoylpiperidin-4-yl)-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide
CID 129259124
1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrazole-4-carboxamide
CID 73051164
5-amino-1-[(4S)-1-but-2-ynoylazepan-4-yl]-3-[1-[[2-methoxy-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide
CID 155479600
5-amino-1-(1-but-2-ynoylazonan-5-yl)-3-[4-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide
CID 123938179
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-1-[1-(2-hydroxyacetyl)piperidin-3-yl]-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazole-4-carboxamide
CID 164518883

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[(4S)-1-prop-2-enoylazocan-4-yl]-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
The IUPAC name of 5-amino-1-[(4S)-1-prop-2-enoylazocan-4-yl]-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide (CID 138549790) is 5-amino-1-[(4S)-1-prop-2-enoylazocan-4-yl]-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-[(4S)-1-prop-2-enoylazocan-4-yl]-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-1-[(4S)-1-prop-2-enoylazocan-4-yl]-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide is C=CC(=O)N1CCCC[C@H](n2nc(-c3ccc(C(F)(F)F)cc3)c(C(N)=O)c2N)CC1.
What is the InChIKey of 5-amino-1-[(4S)-1-prop-2-enoylazocan-4-yl]-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
The InChIKey is KYFFKIWAWZGLBL-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H24F3N5O2/c1-2-16(30)28-11-4-3-5-15(10-12-28)29-19(25)17(20(26)31)18(27-29)13-6-8-14(9-7-13)21(22,23)24/h2,6-9,15H,1,3-5,10-12,25H2,(H2,26,31)/t15-/m0/s1.
What are the key properties of 5-amino-1-[(4S)-1-prop-2-enoylazocan-4-yl]-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
5-amino-1-[(4S)-1-prop-2-enoylazocan-4-yl]-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide has a molecular weight of 435.45 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[(4S)-1-prop-2-enoylazocan-4-yl]-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 138549790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).