methyl 1-[(1S)-1-(2-fluorophenyl)ethyl]-3-(methylcarbamoyl)pyrazole-5-carboxylate

C15H16FN3O3 — CID 146992793

IUPACmethyl 1-[(1S)-1-(2-fluorophenyl)ethyl]-3-(methylcarbamoyl)pyrazole-5-carboxylate
SMILESCNC(=O)c1cc(C(=O)OC)n([C@@H](C)c2ccccc2F)n1
InChIInChI=1S/C15H16FN3O3/c1-9(10-6-4-5-7-11(10)16)19-13(15(21)22-3)8-12(18-19)14(20)17-2/h4-9H,1-3H3,(H,17,20)/t9-/m0/s1
InChIKeyAQNDZIWRQOGCBN-VIFPVBQESA-N
MW305.31 g/mol
LogP1.78
Rot. Bonds4

About methyl 1-[(1S)-1-(2-fluorophenyl)ethyl]-3-(methylcarbamoyl)pyrazole-5-carboxylate

methyl 1-[(1S)-1-(2-fluorophenyl)ethyl]-3-(methylcarbamoyl)pyrazole-5-carboxylate (PubChem CID 146992793) has the molecular formula C15H16FN3O3 and a molecular weight of 305.31 g/mol. Its IUPAC name is methyl 1-[(1S)-1-(2-fluorophenyl)ethyl]-3-(methylcarbamoyl)pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(1S)-1-(2-fluorophenyl)ethyl]-3-(methylcarbamoyl)pyrazole-5-carboxylate
PubChem CID146992793
Molecular FormulaC15H16FN3O3
Molecular Weight305.31 g/mol
Exact Mass305.12
IUPAC Namemethyl 1-[(1S)-1-(2-fluorophenyl)ethyl]-3-(methylcarbamoyl)pyrazole-5-carboxylate
SMILESCNC(=O)c1cc(C(=O)OC)n([C@@H](C)c2ccccc2F)n1
InChIInChI=1S/C15H16FN3O3/c1-9(10-6-4-5-7-11(10)16)19-13(15(21)22-3)8-12(18-19)14(20)17-2/h4-9H,1-3H3,(H,17,20)/t9-/m0/s1
InChIKeyAQNDZIWRQOGCBN-VIFPVBQESA-N
XLogP1.78
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.31
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(2-chlorophenyl)ethyl]-N,5-dimethylpyrazole-3-carboxamide
CID 142418090
5-N-[(2S)-butan-2-yl]-3-N-methyl-1-(1-phenylethyl)pyrazole-3,5-dicarboxamide
CID 167262141
5-N-(3,3-diethoxypropyl)-3-N-methyl-1-[(1S)-1-phenylethyl]pyrazole-3,5-dicarboxamide
CID 135318596
1-[1-(3-methoxyphenyl)ethyl]-3-(methylcarbamoyl)pyrazole-5-carboxylic acid
CID 167262385
methoxycyclopentane;3-N-methyl-1-(1-phenylethyl)pyrazole-3,5-dicarboxamide
CID 142418233
5-N-(cyclopropylmethyl)-3-N-methyl-1-[(1S)-1-phenylethyl]pyrazole-3,5-dicarboxamide
CID 142418016
5-methoxycarbonyl-1-propan-2-ylpyrazole-3-carboxylic acid
CID 117218592
3-(methylcarbamoyl)-1-(1-phenylpropyl)pyrazole-5-carboxylic acid
CID 167262660
3-N-methyl-1-[(1S)-1-phenylethyl]-5-N-(2-pyridin-2-ylethyl)pyrazole-3,5-dicarboxamide
CID 142418210
5-N-[(1S,2R)-2-(hydroxymethyl)cyclopropyl]-3-N-methyl-1-[(1S)-1-phenylethyl]pyrazole-3,5-dicarboxamide
CID 147499857
3-N-methyl-5-N-(1-methylpyrazol-4-yl)-1-[(1S)-1-phenylethyl]pyrazole-3,5-dicarboxamide
CID 153297955
5-N-(4-hydroxycyclohexyl)-1-[(1R)-1-(1H-indol-4-yl)ethyl]-3-N-methylpyrazole-3,5-dicarboxamide
CID 142418097

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(1S)-1-(2-fluorophenyl)ethyl]-3-(methylcarbamoyl)pyrazole-5-carboxylate?
The IUPAC name of methyl 1-[(1S)-1-(2-fluorophenyl)ethyl]-3-(methylcarbamoyl)pyrazole-5-carboxylate (CID 146992793) is methyl 1-[(1S)-1-(2-fluorophenyl)ethyl]-3-(methylcarbamoyl)pyrazole-5-carboxylate.
What is the SMILES notation for methyl 1-[(1S)-1-(2-fluorophenyl)ethyl]-3-(methylcarbamoyl)pyrazole-5-carboxylate?
The canonical SMILES for methyl 1-[(1S)-1-(2-fluorophenyl)ethyl]-3-(methylcarbamoyl)pyrazole-5-carboxylate is CNC(=O)c1cc(C(=O)OC)n([C@@H](C)c2ccccc2F)n1.
What is the InChIKey of methyl 1-[(1S)-1-(2-fluorophenyl)ethyl]-3-(methylcarbamoyl)pyrazole-5-carboxylate?
The InChIKey is AQNDZIWRQOGCBN-VIFPVBQESA-N. The full InChI is InChI=1S/C15H16FN3O3/c1-9(10-6-4-5-7-11(10)16)19-13(15(21)22-3)8-12(18-19)14(20)17-2/h4-9H,1-3H3,(H,17,20)/t9-/m0/s1.
What are the key properties of methyl 1-[(1S)-1-(2-fluorophenyl)ethyl]-3-(methylcarbamoyl)pyrazole-5-carboxylate?
methyl 1-[(1S)-1-(2-fluorophenyl)ethyl]-3-(methylcarbamoyl)pyrazole-5-carboxylate has a molecular weight of 305.31 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(1S)-1-(2-fluorophenyl)ethyl]-3-(methylcarbamoyl)pyrazole-5-carboxylate is sourced from PubChem (CID 146992793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).