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

C30H35N7O7 — CID 46281284

IUPACtert-butyl 4-[1-(4-nitrophenyl)-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2c(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cnn2-c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C30H35N7O7/c1-30(2,3)44-29(39)34-14-12-21(13-15-34)27-26(20-31-35(27)23-6-10-25(11-7-23)37(42)43)28(38)33-18-16-32(17-19-33)22-4-8-24(9-5-22)36(40)41/h4-11,20-21H,12-19H2,1-3H3
InChIKeyMKKIDKFLRIJABF-UHFFFAOYSA-N
MW605.65 g/mol
LogP4.77
Rot. Bonds6

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

tert-butyl 4-[1-(4-nitrophenyl)-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate (PubChem CID 46281284) has the molecular formula C30H35N7O7 and a molecular weight of 605.65 g/mol. Its IUPAC name is tert-butyl 4-[1-(4-nitrophenyl)-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(4-nitrophenyl)-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate
PubChem CID46281284
Molecular FormulaC30H35N7O7
Molecular Weight605.65 g/mol
Exact Mass605.26
IUPAC Nametert-butyl 4-[1-(4-nitrophenyl)-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2c(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cnn2-c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C30H35N7O7/c1-30(2,3)44-29(39)34-14-12-21(13-15-34)27-26(20-31-35(27)23-6-10-25(11-7-23)37(42)43)28(38)33-18-16-32(17-19-33)22-4-8-24(9-5-22)36(40)41/h4-11,20-21H,12-19H2,1-3H3
InChIKeyMKKIDKFLRIJABF-UHFFFAOYSA-N
XLogP4.77
TPSA157.19 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.65
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[1-(4-methoxyphenyl)-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46350610
tert-butyl 4-[1-(4-chlorophenyl)-4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46280465
tert-butyl 4-[4-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46280957
[4-(4-nitrophenyl)piperazin-1-yl]-(1-phenyl-5-piperidin-4-ylpyrazol-4-yl)methanone;hydrochloride
CID 146053307
tert-butyl 4-[4-[4-(4-chlorophenyl)piperazine-1-carbonyl]-1-(3-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46281370
tert-butyl 4-[1-(2,6-dimethylphenyl)-4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46281495
(4-methylpiperazin-1-yl)-[1-(4-nitrophenyl)-5-piperidin-4-ylpyrazol-4-yl]methanone
CID 46280255
1-(4-fluorophenyl)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazole-4-carboxylic acid
CID 67976230
tert-butyl 4-[1-(3,4-dimethylphenyl)-4-(4-ethylpiperazine-1-carbonyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46280613
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-(4-methylphenyl)pyrrolidine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46280412
tert-butyl 4-[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1-(3-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46281378

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(4-nitrophenyl)-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(4-nitrophenyl)-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate (CID 46281284) is tert-butyl 4-[1-(4-nitrophenyl)-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(4-nitrophenyl)-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(4-nitrophenyl)-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2c(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cnn2-c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of tert-butyl 4-[1-(4-nitrophenyl)-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate?
The InChIKey is MKKIDKFLRIJABF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N7O7/c1-30(2,3)44-29(39)34-14-12-21(13-15-34)27-26(20-31-35(27)23-6-10-25(11-7-23)37(42)43)28(38)33-18-16-32(17-19-33)22-4-8-24(9-5-22)36(40)41/h4-11,20-21H,12-19H2,1-3H3.
What are the key properties of tert-butyl 4-[1-(4-nitrophenyl)-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate?
tert-butyl 4-[1-(4-nitrophenyl)-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate has a molecular weight of 605.65 g/mol, XLogP of 4.77, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(4-nitrophenyl)-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 46281284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).