ethyl 5-[(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)carbamoylamino]-1-methylpyrazole-4-carboxylate

C17H18ClFN4O4 — CID 139225093

IUPACethyl 5-[(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)carbamoylamino]-1-methylpyrazole-4-carboxylate
SMILESC=CCOc1cc(NC(=O)Nc2c(C(=O)OCC)cnn2C)c(F)cc1Cl
InChIInChI=1S/C17H18ClFN4O4/c1-4-6-27-14-8-13(12(19)7-11(14)18)21-17(25)22-15-10(9-20-23(15)3)16(24)26-5-2/h4,7-9H,1,5-6H2,2-3H3,(H2,21,22,25)
InChIKeySAGGHOOSTZOWKC-UHFFFAOYSA-N
MW396.81 g/mol
LogP3.60
Rot. Bonds7

About ethyl 5-[(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)carbamoylamino]-1-methylpyrazole-4-carboxylate

ethyl 5-[(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)carbamoylamino]-1-methylpyrazole-4-carboxylate (PubChem CID 139225093) has the molecular formula C17H18ClFN4O4 and a molecular weight of 396.81 g/mol. Its IUPAC name is ethyl 5-[(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)carbamoylamino]-1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)carbamoylamino]-1-methylpyrazole-4-carboxylate
PubChem CID139225093
Molecular FormulaC17H18ClFN4O4
Molecular Weight396.81 g/mol
Exact Mass396.10
IUPAC Nameethyl 5-[(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)carbamoylamino]-1-methylpyrazole-4-carboxylate
SMILESC=CCOc1cc(NC(=O)Nc2c(C(=O)OCC)cnn2C)c(F)cc1Cl
InChIInChI=1S/C17H18ClFN4O4/c1-4-6-27-14-8-13(12(19)7-11(14)18)21-17(25)22-15-10(9-20-23(15)3)16(24)26-5-2/h4,7-9H,1,5-6H2,2-3H3,(H2,21,22,25)
InChIKeySAGGHOOSTZOWKC-UHFFFAOYSA-N
XLogP3.60
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.81
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-chloro-3-methoxyphenyl)amino]-1-[(3R,4S)-4-cyanooxan-3-yl]-1H-pyrazole-4-carboxamide
CID 131839645
[2-Chloro-4-fluoro-5-(7-methyl-4-oxopyrazolo[5,4-d]triazin-3-yl)phenyl] ethyl carbonate
CID 25138681
3-(4-Chloro-2-fluoro-5-prop-2-ynoxyphenyl)-7-methylpyrazolo[5,4-d]triazin-4-one
CID 25138679
3-(4-Chloro-2-fluoro-5-prop-2-enoxyphenyl)-7-methylpyrazolo[5,4-d]triazin-4-one
CID 25138680
3-(4-Chloro-2-fluoro-5-prop-2-enoxyphenyl)-7-prop-2-enylpyrazolo[5,4-d]triazin-4-one
CID 25138998
3-(4-Chloro-5-ethoxy-2-fluorophenyl)-7-methylpyrazolo[5,4-d]triazin-4-one
CID 25139002
3-(4-Chloro-2-fluoro-5-pentoxyphenyl)-7-methylpyrazolo[5,4-d]triazin-4-one
CID 25139003
3-[4-chloro-5-[(E)-3-chloroprop-2-enoxy]-2-fluorophenyl]-7-methylpyrazolo[5,4-d]triazin-4-one
CID 25139004
2-[2-Chloro-4-fluoro-5-(7-methyl-4-oxopyrazolo[5,4-d]triazin-3-yl)phenoxy]acetonitrile
CID 25139156
3-(4-Chloro-2-fluoro-5-prop-2-ynoxyphenyl)-7-prop-2-enylpyrazolo[5,4-d]triazin-4-one
CID 25139307
3-(4-Chloro-2-fluoro-5-methoxyphenyl)-7-methylpyrazolo[5,4-d]triazin-4-one
CID 25139310
3-(5-Butoxy-4-chloro-2-fluorophenyl)-7-methylpyrazolo[5,4-d]triazin-4-one
CID 25139311

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)carbamoylamino]-1-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)carbamoylamino]-1-methylpyrazole-4-carboxylate (CID 139225093) is ethyl 5-[(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)carbamoylamino]-1-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)carbamoylamino]-1-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)carbamoylamino]-1-methylpyrazole-4-carboxylate is C=CCOc1cc(NC(=O)Nc2c(C(=O)OCC)cnn2C)c(F)cc1Cl.
What is the InChIKey of ethyl 5-[(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)carbamoylamino]-1-methylpyrazole-4-carboxylate?
The InChIKey is SAGGHOOSTZOWKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFN4O4/c1-4-6-27-14-8-13(12(19)7-11(14)18)21-17(25)22-15-10(9-20-23(15)3)16(24)26-5-2/h4,7-9H,1,5-6H2,2-3H3,(H2,21,22,25).
What are the key properties of ethyl 5-[(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)carbamoylamino]-1-methylpyrazole-4-carboxylate?
ethyl 5-[(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)carbamoylamino]-1-methylpyrazole-4-carboxylate has a molecular weight of 396.81 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)carbamoylamino]-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 139225093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).