tert-butyl 4-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1H-pyrazol-3-yl]phenyl]piperazine-1-carboxylate

C29H40N6O2 — CID 141267795

IUPACtert-butyl 4-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1H-pyrazol-3-yl]phenyl]piperazine-1-carboxylate
SMILESCCn1nc(-c2cc(-c3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3)n[nH]2)c2c1CC(C)(C)CC2
InChIInChI=1S/C29H40N6O2/c1-7-35-25-19-29(5,6)13-12-22(25)26(32-35)24-18-23(30-31-24)20-8-10-21(11-9-20)33-14-16-34(17-15-33)27(36)37-28(2,3)4/h8-11,18H,7,12-17,19H2,1-6H3,(H,30,31)
InChIKeyRRBRBDCLQMDLEB-UHFFFAOYSA-N
MW504.68 g/mol
LogP5.53
Rot. Bonds4

About tert-butyl 4-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1H-pyrazol-3-yl]phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1H-pyrazol-3-yl]phenyl]piperazine-1-carboxylate (PubChem CID 141267795) has the molecular formula C29H40N6O2 and a molecular weight of 504.68 g/mol. Its IUPAC name is tert-butyl 4-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1H-pyrazol-3-yl]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1H-pyrazol-3-yl]phenyl]piperazine-1-carboxylate
PubChem CID141267795
Molecular FormulaC29H40N6O2
Molecular Weight504.68 g/mol
Exact Mass504.32
IUPAC Nametert-butyl 4-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1H-pyrazol-3-yl]phenyl]piperazine-1-carboxylate
SMILESCCn1nc(-c2cc(-c3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3)n[nH]2)c2c1CC(C)(C)CC2
InChIInChI=1S/C29H40N6O2/c1-7-35-25-19-29(5,6)13-12-22(25)26(32-35)24-18-23(30-31-24)20-8-10-21(11-9-20)33-14-16-34(17-15-33)27(36)37-28(2,3)4/h8-11,18H,7,12-17,19H2,1-6H3,(H,30,31)
InChIKeyRRBRBDCLQMDLEB-UHFFFAOYSA-N
XLogP5.53
TPSA79.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.68
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1H-pyrazol-3-yl]phenyl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1H-pyrazol-3-yl]-2,6-dimethoxyphenyl]propanoate
CID 141267823
tert-butyl 3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1H-pyrazol-3-yl]-3-methylphenyl]propanoate
CID 141267757
tert-butyl 4-(4-pyrimidin-2-ylphenyl)piperazine-1-carboxylate
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tert-butyl 4-(4-acetylphenyl)piperazine-1-carboxylate
CID 21136190
tritert-butyl 10-(4-methylsulfanylphenyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 102191974
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CID 57439881
tert-butyl 4-[4-(2H-oxazet-4-yl)phenyl]piperazine-1-carboxylate
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CID 156798550
tert-butyl 4-(1-ethyl-6-oxopyridazin-3-yl)piperazine-1-carboxylate
CID 163353157
tert-butyl 3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]sulfonylpropanoate
CID 58559014
tert-butyl 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]piperazine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1H-pyrazol-3-yl]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1H-pyrazol-3-yl]phenyl]piperazine-1-carboxylate (CID 141267795) is tert-butyl 4-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1H-pyrazol-3-yl]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1H-pyrazol-3-yl]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1H-pyrazol-3-yl]phenyl]piperazine-1-carboxylate is CCn1nc(-c2cc(-c3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3)n[nH]2)c2c1CC(C)(C)CC2.
What is the InChIKey of tert-butyl 4-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1H-pyrazol-3-yl]phenyl]piperazine-1-carboxylate?
The InChIKey is RRBRBDCLQMDLEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N6O2/c1-7-35-25-19-29(5,6)13-12-22(25)26(32-35)24-18-23(30-31-24)20-8-10-21(11-9-20)33-14-16-34(17-15-33)27(36)37-28(2,3)4/h8-11,18H,7,12-17,19H2,1-6H3,(H,30,31).
What are the key properties of tert-butyl 4-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1H-pyrazol-3-yl]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1H-pyrazol-3-yl]phenyl]piperazine-1-carboxylate has a molecular weight of 504.68 g/mol, XLogP of 5.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1H-pyrazol-3-yl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 141267795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).