5-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide

C19H18F3N5O3 — CID 176734386

IUPAC5-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide
SMILESNC(=O)c1cnn2c1CN(C(=O)CNC(=O)/C=C/c1ccc(C(F)(F)F)cc1)CC2
InChIInChI=1S/C19H18F3N5O3/c20-19(21,22)13-4-1-12(2-5-13)3-6-16(28)24-10-17(29)26-7-8-27-15(11-26)14(9-25-27)18(23)30/h1-6,9H,7-8,10-11H2,(H2,23,30)(H,24,28)/b6-3+
InChIKeyPTOMLONNUICOKQ-ZZXKWVIFSA-N
MW421.38 g/mol
LogP1.17
Rot. Bonds5

About 5-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide

5-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide (PubChem CID 176734386) has the molecular formula C19H18F3N5O3 and a molecular weight of 421.38 g/mol. Its IUPAC name is 5-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide.

Molecular Properties

Compound Name5-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide
PubChem CID176734386
Molecular FormulaC19H18F3N5O3
Molecular Weight421.38 g/mol
Exact Mass421.14
IUPAC Name5-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide
SMILESNC(=O)c1cnn2c1CN(C(=O)CNC(=O)/C=C/c1ccc(C(F)(F)F)cc1)CC2
InChIInChI=1S/C19H18F3N5O3/c20-19(21,22)13-4-1-12(2-5-13)3-6-16(28)24-10-17(29)26-7-8-27-15(11-26)14(9-25-27)18(23)30/h1-6,9H,7-8,10-11H2,(H2,23,30)(H,24,28)/b6-3+
InChIKeyPTOMLONNUICOKQ-ZZXKWVIFSA-N
XLogP1.17
TPSA110.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.38
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide with MolForge

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Related Compounds

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CID 6468083
N-((2-hydroxy-4,6-dimethylpyridin-3-yl)methyl)-3-methyl-1-(1-phenylethyl)-1H-pyrazole-4-carboxamide
CID 89741711
CID 137452620
CID 137452620
CID 137452722
CID 137452722
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-(4,5,6,7-tetrahydroindazol-2-yl)acetamide
CID 5309752
N-({1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}methyl)-4-fluorobenzamide
CID 16191911
2-methyl-N-[1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]pyrazole-3-carboxamide
CID 24791246
[4-[2-(2,4-Difluorophenyl)ethyl]piperazin-1-yl]-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)methanone
CID 57398389
4-[[1-(1,5-dimethylpyrazole-4-carbonyl)-4-piperidyl]amino]-1H-quinolin-2-one
CID 90682476
6-fluoro-4-[[1-[1-methyl-5-(trifluoromethyl)pyrazole-4-carbonyl]piperidin-4-yl]amino]-1H-quinolin-2-one
CID 90682477
(2-Methylpyrazol-3-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 6464895
N-[1-(2-fluorobenzyl)-3-piperidinyl]-N,1-dimethyl-1H-pyrazole-5-carboxamide
CID 24820103

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide?
The IUPAC name of 5-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide (CID 176734386) is 5-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide.
What is the SMILES notation for 5-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide?
The canonical SMILES for 5-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide is NC(=O)c1cnn2c1CN(C(=O)CNC(=O)/C=C/c1ccc(C(F)(F)F)cc1)CC2.
What is the InChIKey of 5-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide?
The InChIKey is PTOMLONNUICOKQ-ZZXKWVIFSA-N. The full InChI is InChI=1S/C19H18F3N5O3/c20-19(21,22)13-4-1-12(2-5-13)3-6-16(28)24-10-17(29)26-7-8-27-15(11-26)14(9-25-27)18(23)30/h1-6,9H,7-8,10-11H2,(H2,23,30)(H,24,28)/b6-3+.
What are the key properties of 5-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide?
5-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide has a molecular weight of 421.38 g/mol, XLogP of 1.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide is sourced from PubChem (CID 176734386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).