ethyl 1-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]pyrazole-4-carboxylate

C20H18FN3O4 — CID 10833820

IUPACethyl 1-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(NC(=O)OCc3ccccc3)cc2F)c1
InChIInChI=1S/C20H18FN3O4/c1-2-27-19(25)15-11-22-24(12-15)18-9-8-16(10-17(18)21)23-20(26)28-13-14-6-4-3-5-7-14/h3-12H,2,13H2,1H3,(H,23,26)
InChIKeyRQPAGHNKDQPXBU-UHFFFAOYSA-N
MW383.38 g/mol
LogP3.94
Rot. Bonds6

About ethyl 1-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]pyrazole-4-carboxylate

ethyl 1-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]pyrazole-4-carboxylate (PubChem CID 10833820) has the molecular formula C20H18FN3O4 and a molecular weight of 383.38 g/mol. Its IUPAC name is ethyl 1-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]pyrazole-4-carboxylate
PubChem CID10833820
Molecular FormulaC20H18FN3O4
Molecular Weight383.38 g/mol
Exact Mass383.13
IUPAC Nameethyl 1-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(NC(=O)OCc3ccccc3)cc2F)c1
InChIInChI=1S/C20H18FN3O4/c1-2-27-19(25)15-11-22-24(12-15)18-9-8-16(10-17(18)21)23-20(26)28-13-14-6-4-3-5-7-14/h3-12H,2,13H2,1H3,(H,23,26)
InChIKeyRQPAGHNKDQPXBU-UHFFFAOYSA-N
XLogP3.94
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.38
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-fluorophenyl)-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide
CID 73442099
Ethyl 1,3-diphenyl-1H-pyrazole-4-carboxylate
CID 882876
Ethyl 1-(3-fluorophenyl)-5-piperidin-4-ylpyrazole-4-carboxylate
CID 16020048
N-[2-fluoro-4-[(2R)-morpholin-2-yl]phenyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide
CID 71086830
N-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide
CID 71087052
1-(3-fluorophenyl)-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide
CID 73442149
1-(4-fluorophenyl)-N-[4-[(2R)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide
CID 73442151
3-[[4-[4-Ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]carbamoyl]benzoic acid
CID 145955420
Methyl 1-(2,4-difluorophenyl)-3-phenylpyrazole-4-carboxylate
CID 135066487
Benzyl 1-phenylpyrazole-4-carboxylate
CID 25558608
(1-phenyl-1H-pyrazol-4-yl)methyl benzoate
CID 27294138
ethyl 4-({[3-(4-fluorophenyl)-1-phenyl-1H-pyrazol-4-yl]carbonyl}amino)benzoate
CID 1355988

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]pyrazole-4-carboxylate (CID 10833820) is ethyl 1-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccc(NC(=O)OCc3ccccc3)cc2F)c1.
What is the InChIKey of ethyl 1-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]pyrazole-4-carboxylate?
The InChIKey is RQPAGHNKDQPXBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O4/c1-2-27-19(25)15-11-22-24(12-15)18-9-8-16(10-17(18)21)23-20(26)28-13-14-6-4-3-5-7-14/h3-12H,2,13H2,1H3,(H,23,26).
What are the key properties of ethyl 1-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]pyrazole-4-carboxylate?
ethyl 1-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]pyrazole-4-carboxylate has a molecular weight of 383.38 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]pyrazole-4-carboxylate is sourced from PubChem (CID 10833820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).