5-amino-1-(1-prop-2-enoylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide

C19H20F3N5O3 — CID 123241556

IUPAC5-amino-1-(1-prop-2-enoylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide
SMILESC=CC(=O)N1CCC(n2nc(-c3ccc(OC(F)(F)F)cc3)c(C(N)=O)c2N)CC1
InChIInChI=1S/C19H20F3N5O3/c1-2-14(28)26-9-7-12(8-10-26)27-17(23)15(18(24)29)16(25-27)11-3-5-13(6-4-11)30-19(20,21)22/h2-6,12H,1,7-10,23H2,(H2,24,29)
InChIKeyRNIWHNGTGPMRIT-UHFFFAOYSA-N
MW423.40 g/mol
LogP2.48
Rot. Bonds5

About 5-amino-1-(1-prop-2-enoylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide

5-amino-1-(1-prop-2-enoylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide (PubChem CID 123241556) has the molecular formula C19H20F3N5O3 and a molecular weight of 423.40 g/mol. Its IUPAC name is 5-amino-1-(1-prop-2-enoylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-(1-prop-2-enoylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide
PubChem CID123241556
Molecular FormulaC19H20F3N5O3
Molecular Weight423.40 g/mol
Exact Mass423.15
IUPAC Name5-amino-1-(1-prop-2-enoylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide
SMILESC=CC(=O)N1CCC(n2nc(-c3ccc(OC(F)(F)F)cc3)c(C(N)=O)c2N)CC1
InChIInChI=1S/C19H20F3N5O3/c1-2-14(28)26-9-7-12(8-10-26)27-17(23)15(18(24)29)16(25-27)11-3-5-13(6-4-11)30-19(20,21)22/h2-6,12H,1,7-10,23H2,(H2,24,29)
InChIKeyRNIWHNGTGPMRIT-UHFFFAOYSA-N
XLogP2.48
TPSA116.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.40
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-amino-1-(1-prop-2-enoylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Zanubrutinib
CID 135565884
Pirtobrutinib
CID 129269915
((plusmn))-Zanubrutinib
CID 135905454
5-amino-1-[(3R)-1-cyanopiperidin-3-yl]-3-[4-(2,4-difluorophenoxy)phenyl]pyrazole-4-carboxamide
CID 74222427
5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide
CID 73774633
5-amino-3-[4-(4-chlorophenoxy)phenyl]-1-[(3R)-1-cyanopiperidin-3-yl]pyrazole-4-carboxamide
CID 74222426
5-amino-1-[(3R)-1-cyanopiperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide
CID 74222510
5-amino-1-[(3R)-1-[(E)-4,4-difluorobut-2-enoyl]piperidin-3-yl]-3-[4-(2,4-difluorophenoxy)phenyl]pyrazole-4-carboxamide
CID 74222512
Btk inhibitor 2
CID 75204377
US10266513, Example 130
CID 90119264
2-(4-Methoxyphenyl)-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136391507
2-[4-(2-Methoxyethoxy)phenyl]-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136928128

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(1-prop-2-enoylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide?
The IUPAC name of 5-amino-1-(1-prop-2-enoylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide (CID 123241556) is 5-amino-1-(1-prop-2-enoylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-(1-prop-2-enoylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-1-(1-prop-2-enoylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide is C=CC(=O)N1CCC(n2nc(-c3ccc(OC(F)(F)F)cc3)c(C(N)=O)c2N)CC1.
What is the InChIKey of 5-amino-1-(1-prop-2-enoylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide?
The InChIKey is RNIWHNGTGPMRIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N5O3/c1-2-14(28)26-9-7-12(8-10-26)27-17(23)15(18(24)29)16(25-27)11-3-5-13(6-4-11)30-19(20,21)22/h2-6,12H,1,7-10,23H2,(H2,24,29).
What are the key properties of 5-amino-1-(1-prop-2-enoylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide?
5-amino-1-(1-prop-2-enoylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide has a molecular weight of 423.40 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(1-prop-2-enoylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 123241556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).