tert-butyl 4-[4-(4-nitropyrazol-1-yl)piperidin-1-yl]piperidine-1-carboxylate

C18H29N5O4 — CID 177197342

IUPACtert-butyl 4-[4-(4-nitropyrazol-1-yl)piperidin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2CCC(n3cc([N+](=O)[O-])cn3)CC2)CC1
InChIInChI=1S/C18H29N5O4/c1-18(2,3)27-17(24)21-10-4-14(5-11-21)20-8-6-15(7-9-20)22-13-16(12-19-22)23(25)26/h12-15H,4-11H2,1-3H3
InChIKeyXFZJNSFMQGSBLM-UHFFFAOYSA-N
MW379.46 g/mol
LogP2.83
Rot. Bonds3

About tert-butyl 4-[4-(4-nitropyrazol-1-yl)piperidin-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-(4-nitropyrazol-1-yl)piperidin-1-yl]piperidine-1-carboxylate (PubChem CID 177197342) has the molecular formula C18H29N5O4 and a molecular weight of 379.46 g/mol. Its IUPAC name is tert-butyl 4-[4-(4-nitropyrazol-1-yl)piperidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(4-nitropyrazol-1-yl)piperidin-1-yl]piperidine-1-carboxylate
PubChem CID177197342
Molecular FormulaC18H29N5O4
Molecular Weight379.46 g/mol
Exact Mass379.22
IUPAC Nametert-butyl 4-[4-(4-nitropyrazol-1-yl)piperidin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2CCC(n3cc([N+](=O)[O-])cn3)CC2)CC1
InChIInChI=1S/C18H29N5O4/c1-18(2,3)27-17(24)21-10-4-14(5-11-21)20-8-6-15(7-9-20)22-13-16(12-19-22)23(25)26/h12-15H,4-11H2,1-3H3
InChIKeyXFZJNSFMQGSBLM-UHFFFAOYSA-N
XLogP2.83
TPSA93.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-(4-nitropyrazol-1-yl)piperidine-1-carboxylate
CID 56777238
tert-butyl 3-(4-nitropyrazol-1-yl)pyrrolidine-1-carboxylate;ethane
CID 156721962
tert-butyl 3-(4-nitropyrazol-1-yl)-4-oxopiperidine-1-carboxylate
CID 118288827
tert-butyl 4-(4-azidopyrazol-1-yl)piperidine-1-carboxylate
CID 146276052
tert-butyl 4-(4-hydroxy-4-methylpiperidin-1-yl)piperidine-1-carboxylate
CID 67298757
tert-butyl 4-[4-(4-methylpiperazin-1-yl)pyrazol-1-yl]piperidine-1-carboxylate
CID 169092669
tert-butyl 4-(4-propanoylpyrazol-1-yl)piperidine-1-carboxylate
CID 155207963
tert-butyl 4-[4-(propan-2-ylamino)pyrazol-1-yl]piperidine-1-carboxylate
CID 104584235
4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]benzoic acid
CID 142325362
tert-butyl 4-[4-(cyclopropylmethylamino)pyrazol-1-yl]piperidine-1-carboxylate
CID 104587606
tert-butyl 4-[4-(2-methylpyrimidin-5-yl)pyrazol-1-yl]piperidine-1-carboxylate
CID 123325395
tert-butyl 4-(4,4-dimethylpiperidin-1-yl)piperidine-1-carboxylate
CID 22179860

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(4-nitropyrazol-1-yl)piperidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(4-nitropyrazol-1-yl)piperidin-1-yl]piperidine-1-carboxylate (CID 177197342) is tert-butyl 4-[4-(4-nitropyrazol-1-yl)piperidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(4-nitropyrazol-1-yl)piperidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(4-nitropyrazol-1-yl)piperidin-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N2CCC(n3cc([N+](=O)[O-])cn3)CC2)CC1.
What is the InChIKey of tert-butyl 4-[4-(4-nitropyrazol-1-yl)piperidin-1-yl]piperidine-1-carboxylate?
The InChIKey is XFZJNSFMQGSBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O4/c1-18(2,3)27-17(24)21-10-4-14(5-11-21)20-8-6-15(7-9-20)22-13-16(12-19-22)23(25)26/h12-15H,4-11H2,1-3H3.
What are the key properties of tert-butyl 4-[4-(4-nitropyrazol-1-yl)piperidin-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-(4-nitropyrazol-1-yl)piperidin-1-yl]piperidine-1-carboxylate has a molecular weight of 379.46 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(4-nitropyrazol-1-yl)piperidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 177197342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).