ethyl 1-[(2-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazole-3-carboxylate

C18H22FN3O4 — CID 118962827

IUPACethyl 1-[(2-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(NC(=O)OC(C)(C)C)n(Cc2ccccc2F)n1
InChIInChI=1S/C18H22FN3O4/c1-5-25-16(23)14-10-15(20-17(24)26-18(2,3)4)22(21-14)11-12-8-6-7-9-13(12)19/h6-10H,5,11H2,1-4H3,(H,20,24)
InChIKeyORMYHFOUJMTWID-UHFFFAOYSA-N
MW363.39 g/mol
LogP3.59
Rot. Bonds5

About ethyl 1-[(2-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazole-3-carboxylate

ethyl 1-[(2-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazole-3-carboxylate (PubChem CID 118962827) has the molecular formula C18H22FN3O4 and a molecular weight of 363.39 g/mol. Its IUPAC name is ethyl 1-[(2-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazole-3-carboxylate
PubChem CID118962827
Molecular FormulaC18H22FN3O4
Molecular Weight363.39 g/mol
Exact Mass363.16
IUPAC Nameethyl 1-[(2-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(NC(=O)OC(C)(C)C)n(Cc2ccccc2F)n1
InChIInChI=1S/C18H22FN3O4/c1-5-25-16(23)14-10-15(20-17(24)26-18(2,3)4)22(21-14)11-12-8-6-7-9-13(12)19/h6-10H,5,11H2,1-4H3,(H,20,24)
InChIKeyORMYHFOUJMTWID-UHFFFAOYSA-N
XLogP3.59
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(4-Fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]pyrazole-3-carboxylic acid
CID 154636989
1-[(3,4-Difluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]pyrazole-3-carboxylic acid
CID 168276085
1-[(2-Fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]pyrazole-3-carboxylic acid
CID 168276760
5-[(4-Methylbenzoyl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrazole-3-carboxylic acid
CID 168279771
5-[(4-Ethylbenzoyl)amino]-1-[(4-fluorophenyl)methyl]pyrazole-3-carboxylic acid
CID 168280360
5-[(4-Acetylbenzoyl)amino]-1-[(4-fluorophenyl)methyl]pyrazole-3-carboxylic acid
CID 168293389
1-[(3-Fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]pyrazole-3-carboxylic acid
CID 168293652
1-[(3,5-Difluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]pyrazole-3-carboxylic acid
CID 168297588
ethyl 5-amino-1-(2-fluorobenzyl)-1H-pyrazole-3-carboxylate
CID 11391384
2-[5-[(4-Fluorobenzoyl)amino]-3-methylpyrazol-1-yl]ethyl 4-fluorobenzoate
CID 2320426
methyl 4-({[1-(2-ethoxy-2-oxoethyl)-5-methyl-1H-pyrazol-3-yl]amino}carbonyl)benzoate
CID 6458805
Ethyl 1-[(3-fluorophenyl)carbamoyl]-2-phenyl-2,3-dihydroimidazo[2,1-e]pyrazole-6-carboxylate
CID 137634289

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-[(2-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazole-3-carboxylate (CID 118962827) is ethyl 1-[(2-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-[(2-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-[(2-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazole-3-carboxylate is CCOC(=O)c1cc(NC(=O)OC(C)(C)C)n(Cc2ccccc2F)n1.
What is the InChIKey of ethyl 1-[(2-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazole-3-carboxylate?
The InChIKey is ORMYHFOUJMTWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O4/c1-5-25-16(23)14-10-15(20-17(24)26-18(2,3)4)22(21-14)11-12-8-6-7-9-13(12)19/h6-10H,5,11H2,1-4H3,(H,20,24).
What are the key properties of ethyl 1-[(2-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazole-3-carboxylate?
ethyl 1-[(2-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazole-3-carboxylate has a molecular weight of 363.39 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazole-3-carboxylate is sourced from PubChem (CID 118962827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).