ethyl 3-[(2-fluorophenyl)carbamoyl]-1-methylpyrazole-5-carboxylate

C14H14FN3O3 — CID 843033

IUPACethyl 3-[(2-fluorophenyl)carbamoyl]-1-methylpyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(C(=O)Nc2ccccc2F)nn1C
InChIInChI=1S/C14H14FN3O3/c1-3-21-14(20)12-8-11(17-18(12)2)13(19)16-10-7-5-4-6-9(10)15/h4-8H,3H2,1-2H3,(H,16,19)
InChIKeyKMQPMQRCDYOUSO-UHFFFAOYSA-N
MW291.28 g/mol
LogP1.99
Rot. Bonds4

About ethyl 3-[(2-fluorophenyl)carbamoyl]-1-methylpyrazole-5-carboxylate

ethyl 3-[(2-fluorophenyl)carbamoyl]-1-methylpyrazole-5-carboxylate (PubChem CID 843033) has the molecular formula C14H14FN3O3 and a molecular weight of 291.28 g/mol. Its IUPAC name is ethyl 3-[(2-fluorophenyl)carbamoyl]-1-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(2-fluorophenyl)carbamoyl]-1-methylpyrazole-5-carboxylate
PubChem CID843033
Molecular FormulaC14H14FN3O3
Molecular Weight291.28 g/mol
Exact Mass291.10
IUPAC Nameethyl 3-[(2-fluorophenyl)carbamoyl]-1-methylpyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(C(=O)Nc2ccccc2F)nn1C
InChIInChI=1S/C14H14FN3O3/c1-3-21-14(20)12-8-11(17-18(12)2)13(19)16-10-7-5-4-6-9(10)15/h4-8H,3H2,1-2H3,(H,16,19)
InChIKeyKMQPMQRCDYOUSO-UHFFFAOYSA-N
XLogP1.99
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.28
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-fluorophenyl)carbamoyl]-1-methylpyrazole-5-carboxylate?
The IUPAC name of ethyl 3-[(2-fluorophenyl)carbamoyl]-1-methylpyrazole-5-carboxylate (CID 843033) is ethyl 3-[(2-fluorophenyl)carbamoyl]-1-methylpyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[(2-fluorophenyl)carbamoyl]-1-methylpyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-[(2-fluorophenyl)carbamoyl]-1-methylpyrazole-5-carboxylate is CCOC(=O)c1cc(C(=O)Nc2ccccc2F)nn1C.
What is the InChIKey of ethyl 3-[(2-fluorophenyl)carbamoyl]-1-methylpyrazole-5-carboxylate?
The InChIKey is KMQPMQRCDYOUSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O3/c1-3-21-14(20)12-8-11(17-18(12)2)13(19)16-10-7-5-4-6-9(10)15/h4-8H,3H2,1-2H3,(H,16,19).
What are the key properties of ethyl 3-[(2-fluorophenyl)carbamoyl]-1-methylpyrazole-5-carboxylate?
ethyl 3-[(2-fluorophenyl)carbamoyl]-1-methylpyrazole-5-carboxylate has a molecular weight of 291.28 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-fluorophenyl)carbamoyl]-1-methylpyrazole-5-carboxylate is sourced from PubChem (CID 843033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).