tert-butyl N-[1-[2-nitro-4-(1H-pyrazol-5-yl)phenyl]piperidin-4-yl]carbamate

C19H25N5O4 — CID 69090602

IUPACtert-butyl N-[1-[2-nitro-4-(1H-pyrazol-5-yl)phenyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2ccc(-c3ccn[nH]3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H25N5O4/c1-19(2,3)28-18(25)21-14-7-10-23(11-8-14)16-5-4-13(12-17(16)24(26)27)15-6-9-20-22-15/h4-6,9,12,14H,7-8,10-11H2,1-3H3,(H,20,22)(H,21,25)
InChIKeyHELCXCDSHVVZGM-UHFFFAOYSA-N
MW387.44 g/mol
LogP3.48
Rot. Bonds4

About tert-butyl N-[1-[2-nitro-4-(1H-pyrazol-5-yl)phenyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[2-nitro-4-(1H-pyrazol-5-yl)phenyl]piperidin-4-yl]carbamate (PubChem CID 69090602) has the molecular formula C19H25N5O4 and a molecular weight of 387.44 g/mol. Its IUPAC name is tert-butyl N-[1-[2-nitro-4-(1H-pyrazol-5-yl)phenyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-nitro-4-(1H-pyrazol-5-yl)phenyl]piperidin-4-yl]carbamate
PubChem CID69090602
Molecular FormulaC19H25N5O4
Molecular Weight387.44 g/mol
Exact Mass387.19
IUPAC Nametert-butyl N-[1-[2-nitro-4-(1H-pyrazol-5-yl)phenyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2ccc(-c3ccn[nH]3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H25N5O4/c1-19(2,3)28-18(25)21-14-7-10-23(11-8-14)16-5-4-13(12-17(16)24(26)27)15-6-9-20-22-15/h4-6,9,12,14H,7-8,10-11H2,1-3H3,(H,20,22)(H,21,25)
InChIKeyHELCXCDSHVVZGM-UHFFFAOYSA-N
XLogP3.48
TPSA113.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-nitro-4-(1H-pyrazol-5-yl)phenyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-nitro-4-(1H-pyrazol-5-yl)phenyl]piperidin-4-yl]carbamate (CID 69090602) is tert-butyl N-[1-[2-nitro-4-(1H-pyrazol-5-yl)phenyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-nitro-4-(1H-pyrazol-5-yl)phenyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-nitro-4-(1H-pyrazol-5-yl)phenyl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(c2ccc(-c3ccn[nH]3)cc2[N+](=O)[O-])CC1.
What is the InChIKey of tert-butyl N-[1-[2-nitro-4-(1H-pyrazol-5-yl)phenyl]piperidin-4-yl]carbamate?
The InChIKey is HELCXCDSHVVZGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O4/c1-19(2,3)28-18(25)21-14-7-10-23(11-8-14)16-5-4-13(12-17(16)24(26)27)15-6-9-20-22-15/h4-6,9,12,14H,7-8,10-11H2,1-3H3,(H,20,22)(H,21,25).
What are the key properties of tert-butyl N-[1-[2-nitro-4-(1H-pyrazol-5-yl)phenyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[2-nitro-4-(1H-pyrazol-5-yl)phenyl]piperidin-4-yl]carbamate has a molecular weight of 387.44 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-nitro-4-(1H-pyrazol-5-yl)phenyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 69090602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).