4-fluoro-1-methyl-5-[methyl-[(3S)-1-phenylmethoxycarbonylpiperidin-3-yl]amino]pyrazole-3-carboxylic acid

C19H23FN4O4 — CID 58202122

IUPAC4-fluoro-1-methyl-5-[methyl-[(3S)-1-phenylmethoxycarbonylpiperidin-3-yl]amino]pyrazole-3-carboxylic acid
SMILESCN(c1c(F)c(C(=O)O)nn1C)[C@H]1CCCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C19H23FN4O4/c1-22(17-15(20)16(18(25)26)21-23(17)2)14-9-6-10-24(11-14)19(27)28-12-13-7-4-3-5-8-13/h3-5,7-8,14H,6,9-12H2,1-2H3,(H,25,26)/t14-/m0/s1
InChIKeyJZODRAZLZBFYGP-AWEZNQCLSA-N
MW390.42 g/mol
LogP2.49
Rot. Bonds5

About 4-fluoro-1-methyl-5-[methyl-[(3S)-1-phenylmethoxycarbonylpiperidin-3-yl]amino]pyrazole-3-carboxylic acid

4-fluoro-1-methyl-5-[methyl-[(3S)-1-phenylmethoxycarbonylpiperidin-3-yl]amino]pyrazole-3-carboxylic acid (PubChem CID 58202122) has the molecular formula C19H23FN4O4 and a molecular weight of 390.42 g/mol. Its IUPAC name is 4-fluoro-1-methyl-5-[methyl-[(3S)-1-phenylmethoxycarbonylpiperidin-3-yl]amino]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-fluoro-1-methyl-5-[methyl-[(3S)-1-phenylmethoxycarbonylpiperidin-3-yl]amino]pyrazole-3-carboxylic acid
PubChem CID58202122
Molecular FormulaC19H23FN4O4
Molecular Weight390.42 g/mol
Exact Mass390.17
IUPAC Name4-fluoro-1-methyl-5-[methyl-[(3S)-1-phenylmethoxycarbonylpiperidin-3-yl]amino]pyrazole-3-carboxylic acid
SMILESCN(c1c(F)c(C(=O)O)nn1C)[C@H]1CCCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C19H23FN4O4/c1-22(17-15(20)16(18(25)26)21-23(17)2)14-9-6-10-24(11-14)19(27)28-12-13-7-4-3-5-8-13/h3-5,7-8,14H,6,9-12H2,1-2H3,(H,25,26)/t14-/m0/s1
InChIKeyJZODRAZLZBFYGP-AWEZNQCLSA-N
XLogP2.49
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 5-[(3-fluorophenyl)carbamoylamino]-1-(2-hydroxy-2-phenylethyl)-4-methylpyrazole-3-carboxylate
CID 155811135
Ethyl 5-[(4-fluorophenyl)carbamoylamino]-1-(2-hydroxy-2-phenylethyl)-4-methylpyrazole-3-carboxylate
CID 155815811
Ethyl 5-[(2-fluorophenyl)carbamoylamino]-1-(2-hydroxy-2-phenylethyl)-4-methylpyrazole-3-carboxylate
CID 155817311
benzyl (3S)-3-[[4-fluoro-3-[2-(5-hydroxy-2-adamantyl)acetyl]-1-methylpyrazol-5-yl]-methylamino]piperidine-1-carboxylate
CID 58202138
benzyl (3S)-3-[(3-acetyl-4-fluoro-1-methylpyrazol-5-yl)-methylamino]piperidine-1-carboxylate
CID 58202192
benzyl (3S)-3-[[4-fluoro-3-[(5-hydroxy-2-adamantyl)carbamoyl]-1-methylpyrazol-5-yl]-methylamino]piperidine-1-carboxylate
CID 68391770
benzyl (3S)-3-[(3-ethoxycarbonyl-4-fluoro-1-methylpyrazol-5-yl)-methylamino]piperidine-1-carboxylate
CID 68391771
ethyl 5-(dimethylamino)-1-(2-fluorobenzyl)-1H-pyrazole-3-carboxylate
CID 89648676
1-benzyl-5-[(3S)-3-methoxycarbonyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 89719724
1-[(2-Fluorophenyl)methyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazole-3-carboxylic acid
CID 118962877
Ethyl 1-[(2-fluorophenyl)methyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazole-3-carboxylate
CID 118962894
Ethyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylate
CID 118971490

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-methyl-5-[methyl-[(3S)-1-phenylmethoxycarbonylpiperidin-3-yl]amino]pyrazole-3-carboxylic acid?
The IUPAC name of 4-fluoro-1-methyl-5-[methyl-[(3S)-1-phenylmethoxycarbonylpiperidin-3-yl]amino]pyrazole-3-carboxylic acid (CID 58202122) is 4-fluoro-1-methyl-5-[methyl-[(3S)-1-phenylmethoxycarbonylpiperidin-3-yl]amino]pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-fluoro-1-methyl-5-[methyl-[(3S)-1-phenylmethoxycarbonylpiperidin-3-yl]amino]pyrazole-3-carboxylic acid?
The canonical SMILES for 4-fluoro-1-methyl-5-[methyl-[(3S)-1-phenylmethoxycarbonylpiperidin-3-yl]amino]pyrazole-3-carboxylic acid is CN(c1c(F)c(C(=O)O)nn1C)[C@H]1CCCN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of 4-fluoro-1-methyl-5-[methyl-[(3S)-1-phenylmethoxycarbonylpiperidin-3-yl]amino]pyrazole-3-carboxylic acid?
The InChIKey is JZODRAZLZBFYGP-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H23FN4O4/c1-22(17-15(20)16(18(25)26)21-23(17)2)14-9-6-10-24(11-14)19(27)28-12-13-7-4-3-5-8-13/h3-5,7-8,14H,6,9-12H2,1-2H3,(H,25,26)/t14-/m0/s1.
What are the key properties of 4-fluoro-1-methyl-5-[methyl-[(3S)-1-phenylmethoxycarbonylpiperidin-3-yl]amino]pyrazole-3-carboxylic acid?
4-fluoro-1-methyl-5-[methyl-[(3S)-1-phenylmethoxycarbonylpiperidin-3-yl]amino]pyrazole-3-carboxylic acid has a molecular weight of 390.42 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-methyl-5-[methyl-[(3S)-1-phenylmethoxycarbonylpiperidin-3-yl]amino]pyrazole-3-carboxylic acid is sourced from PubChem (CID 58202122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).