tert-butyl 4-[4-(4-cyclohexylpiperazine-1-carbonyl)-1-methylpyrazol-5-yl]piperidine-1-carboxylate

C25H41N5O3 — CID 46280574

IUPACtert-butyl 4-[4-(4-cyclohexylpiperazine-1-carbonyl)-1-methylpyrazol-5-yl]piperidine-1-carboxylate
SMILESCn1ncc(C(=O)N2CCN(C3CCCCC3)CC2)c1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C25H41N5O3/c1-25(2,3)33-24(32)30-12-10-19(11-13-30)22-21(18-26-27(22)4)23(31)29-16-14-28(15-17-29)20-8-6-5-7-9-20/h18-20H,5-17H2,1-4H3
InChIKeyMPXIMOGIWULHCA-UHFFFAOYSA-N
MW459.64 g/mol
LogP3.63
Rot. Bonds3

About tert-butyl 4-[4-(4-cyclohexylpiperazine-1-carbonyl)-1-methylpyrazol-5-yl]piperidine-1-carboxylate

tert-butyl 4-[4-(4-cyclohexylpiperazine-1-carbonyl)-1-methylpyrazol-5-yl]piperidine-1-carboxylate (PubChem CID 46280574) has the molecular formula C25H41N5O3 and a molecular weight of 459.64 g/mol. Its IUPAC name is tert-butyl 4-[4-(4-cyclohexylpiperazine-1-carbonyl)-1-methylpyrazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(4-cyclohexylpiperazine-1-carbonyl)-1-methylpyrazol-5-yl]piperidine-1-carboxylate
PubChem CID46280574
Molecular FormulaC25H41N5O3
Molecular Weight459.64 g/mol
Exact Mass459.32
IUPAC Nametert-butyl 4-[4-(4-cyclohexylpiperazine-1-carbonyl)-1-methylpyrazol-5-yl]piperidine-1-carboxylate
SMILESCn1ncc(C(=O)N2CCN(C3CCCCC3)CC2)c1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C25H41N5O3/c1-25(2,3)33-24(32)30-12-10-19(11-13-30)22-21(18-26-27(22)4)23(31)29-16-14-28(15-17-29)20-8-6-5-7-9-20/h18-20H,5-17H2,1-4H3
InChIKeyMPXIMOGIWULHCA-UHFFFAOYSA-N
XLogP3.63
TPSA70.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.64
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-[4-[(1-cyclopentylpyrrolidin-3-yl)methylcarbamoyl]-1-methylpyrazol-5-yl]piperidine-1-carboxylate
CID 46280589
tert-butyl 4-cyclohexylpiperazine-1-carboxylate
CID 57478584
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-[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-(morpholine-4-carbonyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46281499
tert-butyl 4-[4-[[(3R)-1-cyclopentylpyrrolidin-3-yl]methylcarbamoyl]-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 92504831
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-(3,4-dimethylphenyl)-4-(4-ethylpiperazine-1-carbonyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46280613
tert-butyl 4-[1-(2,4-dimethylphenyl)-4-(4-methylpiperidine-1-carbonyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46281589
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-fluorophenyl)-4-[3-(2-fluorophenyl)pyrrolidine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 67975670
(5-cyclopropyl-1-methylpyrazol-4-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120995300

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(4-cyclohexylpiperazine-1-carbonyl)-1-methylpyrazol-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(4-cyclohexylpiperazine-1-carbonyl)-1-methylpyrazol-5-yl]piperidine-1-carboxylate (CID 46280574) is tert-butyl 4-[4-(4-cyclohexylpiperazine-1-carbonyl)-1-methylpyrazol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(4-cyclohexylpiperazine-1-carbonyl)-1-methylpyrazol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(4-cyclohexylpiperazine-1-carbonyl)-1-methylpyrazol-5-yl]piperidine-1-carboxylate is Cn1ncc(C(=O)N2CCN(C3CCCCC3)CC2)c1C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[4-(4-cyclohexylpiperazine-1-carbonyl)-1-methylpyrazol-5-yl]piperidine-1-carboxylate?
The InChIKey is MPXIMOGIWULHCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N5O3/c1-25(2,3)33-24(32)30-12-10-19(11-13-30)22-21(18-26-27(22)4)23(31)29-16-14-28(15-17-29)20-8-6-5-7-9-20/h18-20H,5-17H2,1-4H3.
What are the key properties of tert-butyl 4-[4-(4-cyclohexylpiperazine-1-carbonyl)-1-methylpyrazol-5-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-(4-cyclohexylpiperazine-1-carbonyl)-1-methylpyrazol-5-yl]piperidine-1-carboxylate has a molecular weight of 459.64 g/mol, XLogP of 3.63, 3 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-cyclohexylpiperazine-1-carbonyl)-1-methylpyrazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 46280574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).