tert-butyl 4-[1-(4-fluorophenyl)-4-[3-(4-methylphenyl)pyrrolidine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate

C31H37FN4O3 — CID 46280412

IUPACtert-butyl 4-[1-(4-fluorophenyl)-4-[3-(4-methylphenyl)pyrrolidine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate
SMILESCc1ccc(C2CCN(C(=O)c3cnn(-c4ccc(F)cc4)c3C3CCN(C(=O)OC(C)(C)C)CC3)C2)cc1
InChIInChI=1S/C31H37FN4O3/c1-21-5-7-22(8-6-21)24-15-18-35(20-24)29(37)27-19-33-36(26-11-9-25(32)10-12-26)28(27)23-13-16-34(17-14-23)30(38)39-31(2,3)4/h5-12,19,23-24H,13-18,20H2,1-4H3
InChIKeyWFQOZLRLOIJZQW-UHFFFAOYSA-N
MW532.66 g/mol
LogP6.06
Rot. Bonds4

About tert-butyl 4-[1-(4-fluorophenyl)-4-[3-(4-methylphenyl)pyrrolidine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate

tert-butyl 4-[1-(4-fluorophenyl)-4-[3-(4-methylphenyl)pyrrolidine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate (PubChem CID 46280412) has the molecular formula C31H37FN4O3 and a molecular weight of 532.66 g/mol. Its IUPAC name is tert-butyl 4-[1-(4-fluorophenyl)-4-[3-(4-methylphenyl)pyrrolidine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(4-fluorophenyl)-4-[3-(4-methylphenyl)pyrrolidine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate
PubChem CID46280412
Molecular FormulaC31H37FN4O3
Molecular Weight532.66 g/mol
Exact Mass532.28
IUPAC Nametert-butyl 4-[1-(4-fluorophenyl)-4-[3-(4-methylphenyl)pyrrolidine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate
SMILESCc1ccc(C2CCN(C(=O)c3cnn(-c4ccc(F)cc4)c3C3CCN(C(=O)OC(C)(C)C)CC3)C2)cc1
InChIInChI=1S/C31H37FN4O3/c1-21-5-7-22(8-6-21)24-15-18-35(20-24)29(37)27-19-33-36(26-11-9-25(32)10-12-26)28(27)23-13-16-34(17-14-23)30(38)39-31(2,3)4/h5-12,19,23-24H,13-18,20H2,1-4H3
InChIKeyWFQOZLRLOIJZQW-UHFFFAOYSA-N
XLogP6.06
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.66
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[1-(4-fluorophenyl)-4-[3-(4-methylphenyl)pyrrolidine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[1-(4-chlorophenyl)-4-[(3S)-3-(4-methylphenyl)pyrrolidine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 98283377
tert-butyl 4-[1-(4-fluorophenyl)-4-[3-(2-fluorophenyl)pyrrolidine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 67975670
1-(4-fluorophenyl)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazole-4-carboxylic acid
CID 67976230
tert-butyl 4-[4-[(4-fluorophenyl)carbamoyl]-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46253477
tert-butyl 4-[1-tert-butyl-4-[(3S)-3-(4-methylphenyl)pyrrolidine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 92692459
tert-butyl 4-[4-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46280957
tert-butyl 4-[4-[(2-chloro-4-methylphenyl)carbamoyl]-1-(4-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46281444
[1-(4-fluorophenyl)-5-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrazol-4-yl]-(3-phenylpyrrolidin-1-yl)methanone
CID 76524758
tert-butyl 4-[4-[(2,3-dimethylphenyl)carbamoyl]-1-(4-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 6622599
tert-butyl 4-[4-(2-methoxyethylcarbamoyl)-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46280959
tert-butyl 4-[4-[(4-fluorophenyl)carbamoyl]-1-(4-methoxyphenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46281184
tert-butyl 4-[1-(4-fluorophenyl)-4-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46281432

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(4-fluorophenyl)-4-[3-(4-methylphenyl)pyrrolidine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(4-fluorophenyl)-4-[3-(4-methylphenyl)pyrrolidine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate (CID 46280412) is tert-butyl 4-[1-(4-fluorophenyl)-4-[3-(4-methylphenyl)pyrrolidine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(4-fluorophenyl)-4-[3-(4-methylphenyl)pyrrolidine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(4-fluorophenyl)-4-[3-(4-methylphenyl)pyrrolidine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate is Cc1ccc(C2CCN(C(=O)c3cnn(-c4ccc(F)cc4)c3C3CCN(C(=O)OC(C)(C)C)CC3)C2)cc1.
What is the InChIKey of tert-butyl 4-[1-(4-fluorophenyl)-4-[3-(4-methylphenyl)pyrrolidine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate?
The InChIKey is WFQOZLRLOIJZQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN4O3/c1-21-5-7-22(8-6-21)24-15-18-35(20-24)29(37)27-19-33-36(26-11-9-25(32)10-12-26)28(27)23-13-16-34(17-14-23)30(38)39-31(2,3)4/h5-12,19,23-24H,13-18,20H2,1-4H3.
What are the key properties of tert-butyl 4-[1-(4-fluorophenyl)-4-[3-(4-methylphenyl)pyrrolidine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate?
tert-butyl 4-[1-(4-fluorophenyl)-4-[3-(4-methylphenyl)pyrrolidine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate has a molecular weight of 532.66 g/mol, XLogP of 6.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(4-fluorophenyl)-4-[3-(4-methylphenyl)pyrrolidine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 46280412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).