2-(2-fluorophenyl)ethyl N-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]pyrrolidin-3-yl]carbamate

C25H29FN4O2 — CID 6733719

IUPAC2-(2-fluorophenyl)ethyl N-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]pyrrolidin-3-yl]carbamate
SMILESCc1nn(-c2ccccc2)c(C)c1CN1CCC(NC(=O)OCCc2ccccc2F)C1
InChIInChI=1S/C25H29FN4O2/c1-18-23(19(2)30(28-18)22-9-4-3-5-10-22)17-29-14-12-21(16-29)27-25(31)32-15-13-20-8-6-7-11-24(20)26/h3-11,21H,12-17H2,1-2H3,(H,27,31)
InChIKeyJMRMCYUVIYZVLC-UHFFFAOYSA-N
MW436.53 g/mol
LogP4.17
Rot. Bonds7

About 2-(2-fluorophenyl)ethyl N-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]pyrrolidin-3-yl]carbamate

2-(2-fluorophenyl)ethyl N-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]pyrrolidin-3-yl]carbamate (PubChem CID 6733719) has the molecular formula C25H29FN4O2 and a molecular weight of 436.53 g/mol. Its IUPAC name is 2-(2-fluorophenyl)ethyl N-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Name2-(2-fluorophenyl)ethyl N-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]pyrrolidin-3-yl]carbamate
PubChem CID6733719
Molecular FormulaC25H29FN4O2
Molecular Weight436.53 g/mol
Exact Mass436.23
IUPAC Name2-(2-fluorophenyl)ethyl N-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]pyrrolidin-3-yl]carbamate
SMILESCc1nn(-c2ccccc2)c(C)c1CN1CCC(NC(=O)OCCc2ccccc2F)C1
InChIInChI=1S/C25H29FN4O2/c1-18-23(19(2)30(28-18)22-9-4-3-5-10-22)17-29-14-12-21(16-29)27-25(31)32-15-13-20-8-6-7-11-24(20)26/h3-11,21H,12-17H2,1-2H3,(H,27,31)
InChIKeyJMRMCYUVIYZVLC-UHFFFAOYSA-N
XLogP4.17
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-({[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}amino)ethyl]-1,3-oxazolidin-2-one
CID 16188420
3-[2-({[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}amino)ethyl]-1,3-oxazolidin-2-one
CID 16189204
US11028083, Example 12
CID 139451390
[(1S,4R)-4-[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl] N-[(1R)-1-phenylethyl]carbamate
CID 40777687
benzyl N-[1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]anilino]-1-oxobutan-2-yl]carbamate
CID 57436886
1-[3-Fluoro-4-(2-hydroxyethyl)phenyl]-3-[[2-(3-fluorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]methyl]urea
CID 70816426
Tert-butyl 1-[3-fluoro-4-[2-(phenylmethoxycarbonylamino)ethyl]phenyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
CID 130303007
4-(Anilinomethyl)-3-[3-fluoro-4-(2-methylpyrazol-3-yl)phenyl]-1,3-oxazolidin-2-one
CID 135338561
benzyl N-[(2R)-1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]anilino]-1-oxobutan-2-yl]carbamate
CID 140426795
Tert-butyl 4-[[1-(4-fluorophenyl)-5-phenylpyrazol-3-yl]methylamino]piperidine-1-carboxylate
CID 152530947
N-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)pyrrolidin-3-yl]-2-[4-methyl-1-phenyl-3-(1,2,3,6-tetrahydropyridin-4-yl)pyrazol-5-yl]acetamide
CID 159412885
Tert-butyl 4-[amino-[1-(4-fluorophenyl)-5-phenylpyrazol-3-yl]methyl]piperidine-1-carboxylate
CID 174552699

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)ethyl N-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of 2-(2-fluorophenyl)ethyl N-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]pyrrolidin-3-yl]carbamate (CID 6733719) is 2-(2-fluorophenyl)ethyl N-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for 2-(2-fluorophenyl)ethyl N-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for 2-(2-fluorophenyl)ethyl N-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]pyrrolidin-3-yl]carbamate is Cc1nn(-c2ccccc2)c(C)c1CN1CCC(NC(=O)OCCc2ccccc2F)C1.
What is the InChIKey of 2-(2-fluorophenyl)ethyl N-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]pyrrolidin-3-yl]carbamate?
The InChIKey is JMRMCYUVIYZVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O2/c1-18-23(19(2)30(28-18)22-9-4-3-5-10-22)17-29-14-12-21(16-29)27-25(31)32-15-13-20-8-6-7-11-24(20)26/h3-11,21H,12-17H2,1-2H3,(H,27,31).
What are the key properties of 2-(2-fluorophenyl)ethyl N-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]pyrrolidin-3-yl]carbamate?
2-(2-fluorophenyl)ethyl N-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]pyrrolidin-3-yl]carbamate has a molecular weight of 436.53 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)ethyl N-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 6733719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).