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

C30H35ClFN5O3 — CID 46281370

IUPACtert-butyl 4-[4-[4-(4-chlorophenyl)piperazine-1-carbonyl]-1-(3-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2c(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)cnn2-c2cccc(F)c2)CC1
InChIInChI=1S/C30H35ClFN5O3/c1-30(2,3)40-29(39)36-13-11-21(12-14-36)27-26(20-33-37(27)25-6-4-5-23(32)19-25)28(38)35-17-15-34(16-18-35)24-9-7-22(31)8-10-24/h4-10,19-21H,11-18H2,1-3H3
InChIKeyFIUSKZOMPWYMGG-UHFFFAOYSA-N
MW568.09 g/mol
LogP5.74
Rot. Bonds4

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

tert-butyl 4-[4-[4-(4-chlorophenyl)piperazine-1-carbonyl]-1-(3-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate (PubChem CID 46281370) has the molecular formula C30H35ClFN5O3 and a molecular weight of 568.09 g/mol. Its IUPAC name is tert-butyl 4-[4-[4-(4-chlorophenyl)piperazine-1-carbonyl]-1-(3-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[4-(4-chlorophenyl)piperazine-1-carbonyl]-1-(3-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate
PubChem CID46281370
Molecular FormulaC30H35ClFN5O3
Molecular Weight568.09 g/mol
Exact Mass567.24
IUPAC Nametert-butyl 4-[4-[4-(4-chlorophenyl)piperazine-1-carbonyl]-1-(3-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2c(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)cnn2-c2cccc(F)c2)CC1
InChIInChI=1S/C30H35ClFN5O3/c1-30(2,3)40-29(39)36-13-11-21(12-14-36)27-26(20-33-37(27)25-6-4-5-23(32)19-25)28(38)35-17-15-34(16-18-35)24-9-7-22(31)8-10-24/h4-10,19-21H,11-18H2,1-3H3
InChIKeyFIUSKZOMPWYMGG-UHFFFAOYSA-N
XLogP5.74
TPSA70.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.09
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

tert-butyl 4-[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1-(3-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46281378
tert-butyl 4-[1-(4-chlorophenyl)-4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46280465
tert-butyl 4-[1-(4-nitrophenyl)-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46281284
tert-butyl 4-[1-(2,6-dimethylphenyl)-4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46281495
tert-butyl 4-[4-[(4-bromophenyl)carbamoyl]-1-(3-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46281415
[1-(3-fluorophenyl)-5-piperidin-4-ylpyrazol-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 20924189
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-[1-(4-chlorophenyl)-4-[(3S)-3-(4-methylphenyl)pyrrolidine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 98283377
tert-butyl 4-[1-(4-chlorophenyl)-4-[(3-chlorophenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46350685
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-[1-(3-chloro-2-methylphenyl)-4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46281528

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[4-(4-chlorophenyl)piperazine-1-carbonyl]-1-(3-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[4-(4-chlorophenyl)piperazine-1-carbonyl]-1-(3-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate (CID 46281370) is tert-butyl 4-[4-[4-(4-chlorophenyl)piperazine-1-carbonyl]-1-(3-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[4-(4-chlorophenyl)piperazine-1-carbonyl]-1-(3-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[4-(4-chlorophenyl)piperazine-1-carbonyl]-1-(3-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2c(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)cnn2-c2cccc(F)c2)CC1.
What is the InChIKey of tert-butyl 4-[4-[4-(4-chlorophenyl)piperazine-1-carbonyl]-1-(3-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate?
The InChIKey is FIUSKZOMPWYMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClFN5O3/c1-30(2,3)40-29(39)36-13-11-21(12-14-36)27-26(20-33-37(27)25-6-4-5-23(32)19-25)28(38)35-17-15-34(16-18-35)24-9-7-22(31)8-10-24/h4-10,19-21H,11-18H2,1-3H3.
What are the key properties of tert-butyl 4-[4-[4-(4-chlorophenyl)piperazine-1-carbonyl]-1-(3-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[4-(4-chlorophenyl)piperazine-1-carbonyl]-1-(3-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate has a molecular weight of 568.09 g/mol, XLogP of 5.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[4-(4-chlorophenyl)piperazine-1-carbonyl]-1-(3-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 46281370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).