4-(4-azidobut-1-enyl)-5-methyl-3-(trifluoromethyl)-1H-pyrazole

C9H10F3N5 — CID 170485601

IUPAC4-(4-azidobut-1-enyl)-5-methyl-3-(trifluoromethyl)-1H-pyrazole
SMILESCc1[nH]nc(C(F)(F)F)c1C=CCCN=[N+]=[N-]
InChIInChI=1S/C9H10F3N5/c1-6-7(4-2-3-5-14-17-13)8(16-15-6)9(10,11)12/h2,4H,3,5H2,1H3,(H,15,16)
InChIKeyNCZLHGSTERPTDB-UHFFFAOYSA-N
MW245.21 g/mol
LogP3.45
Rot. Bonds4

About 4-(4-azidobut-1-enyl)-5-methyl-3-(trifluoromethyl)-1H-pyrazole

4-(4-azidobut-1-enyl)-5-methyl-3-(trifluoromethyl)-1H-pyrazole (PubChem CID 170485601) has the molecular formula C9H10F3N5 and a molecular weight of 245.21 g/mol. Its IUPAC name is 4-(4-azidobut-1-enyl)-5-methyl-3-(trifluoromethyl)-1H-pyrazole.

Molecular Properties

Compound Name4-(4-azidobut-1-enyl)-5-methyl-3-(trifluoromethyl)-1H-pyrazole
PubChem CID170485601
Molecular FormulaC9H10F3N5
Molecular Weight245.21 g/mol
Exact Mass245.09
IUPAC Name4-(4-azidobut-1-enyl)-5-methyl-3-(trifluoromethyl)-1H-pyrazole
SMILESCc1[nH]nc(C(F)(F)F)c1C=CCCN=[N+]=[N-]
InChIInChI=1S/C9H10F3N5/c1-6-7(4-2-3-5-14-17-13)8(16-15-6)9(10,11)12/h2,4H,3,5H2,1H3,(H,15,16)
InChIKeyNCZLHGSTERPTDB-UHFFFAOYSA-N
XLogP3.45
TPSA77.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.21
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

3-[(E)-but-2-en-2-yl]-5-(trifluoromethyl)-1H-pyrazole
CID 89153649
4-ethenyl-3,5-dimethyl-1H-pyrazole
CID 22152548
4-ethenyl-5-methyl-3-(trifluoromethyl)-1H-pyrazole
CID 89351142
4-ethenyl-5-fluoro-3-prop-1-enyl-1H-pyrazole
CID 123537109
N-[[3-[(1Z)-3-fluorobuta-1,3-dienyl]-4-methyl-1H-pyrazol-5-yl]methyl]phosphiran-1-amine
CID 126583463
4-[(1E)-2-chlorobuta-1,3-dienyl]-3-(fluoromethyl)-5-methyl-1H-pyrazole
CID 130340739
(3E)-3-fluoro-4-[1-[3-(1-fluoroethenyl)-4-[(Z)-prop-1-enyl]-1H-pyrazol-5-yl]ethylideneamino]buta-1,3-dien-2-amine
CID 137216754
(4Z,6E)-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]octa-4,6-dienenitrile
CID 143066739
4,5-dimethyl-3-(trifluoromethyl)-1H-pyrazole;ethane
CID 144506272
4-ethenyl-3-(1-fluoroethenyl)-5-methyl-1H-pyrazole
CID 145680413
3-fluoro-5-methyl-4-[(Z)-2-methylhex-3-en-3-yl]-1H-pyrazole
CID 156829189
3,7-dimethyl-5-(trifluoromethyl)-6,7-dihydro-2H-indazole
CID 164060752

Frequently Asked Questions

What is the IUPAC name of 4-(4-azidobut-1-enyl)-5-methyl-3-(trifluoromethyl)-1H-pyrazole?
The IUPAC name of 4-(4-azidobut-1-enyl)-5-methyl-3-(trifluoromethyl)-1H-pyrazole (CID 170485601) is 4-(4-azidobut-1-enyl)-5-methyl-3-(trifluoromethyl)-1H-pyrazole.
What is the SMILES notation for 4-(4-azidobut-1-enyl)-5-methyl-3-(trifluoromethyl)-1H-pyrazole?
The canonical SMILES for 4-(4-azidobut-1-enyl)-5-methyl-3-(trifluoromethyl)-1H-pyrazole is Cc1[nH]nc(C(F)(F)F)c1C=CCCN=[N+]=[N-].
What is the InChIKey of 4-(4-azidobut-1-enyl)-5-methyl-3-(trifluoromethyl)-1H-pyrazole?
The InChIKey is NCZLHGSTERPTDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N5/c1-6-7(4-2-3-5-14-17-13)8(16-15-6)9(10,11)12/h2,4H,3,5H2,1H3,(H,15,16).
What are the key properties of 4-(4-azidobut-1-enyl)-5-methyl-3-(trifluoromethyl)-1H-pyrazole?
4-(4-azidobut-1-enyl)-5-methyl-3-(trifluoromethyl)-1H-pyrazole has a molecular weight of 245.21 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-azidobut-1-enyl)-5-methyl-3-(trifluoromethyl)-1H-pyrazole is sourced from PubChem (CID 170485601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).