tert-butyl 3-[5-ethoxycarbonyl-4-isocyano-3-(6-phenoxy-3-pyridinyl)pyrazol-1-yl]piperidine-1-carboxylate

C28H31N5O5 — CID 140818300

IUPACtert-butyl 3-[5-ethoxycarbonyl-4-isocyano-3-(6-phenoxy-3-pyridinyl)pyrazol-1-yl]piperidine-1-carboxylate
SMILES[C-]#[N+]c1c(-c2ccc(Oc3ccccc3)nc2)nn(C2CCCN(C(=O)OC(C)(C)C)C2)c1C(=O)OCC
InChIInChI=1S/C28H31N5O5/c1-6-36-26(34)25-24(29-5)23(19-14-15-22(30-17-19)37-21-12-8-7-9-13-21)31-33(25)20-11-10-16-32(18-20)27(35)38-28(2,3)4/h7-9,12-15,17,20H,6,10-11,16,18H2,1-4H3
InChIKeyMMSPWRAZTJLYSB-UHFFFAOYSA-N
MW517.59 g/mol
LogP6.04
Rot. Bonds6

About tert-butyl 3-[5-ethoxycarbonyl-4-isocyano-3-(6-phenoxy-3-pyridinyl)pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 3-[5-ethoxycarbonyl-4-isocyano-3-(6-phenoxy-3-pyridinyl)pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 140818300) has the molecular formula C28H31N5O5 and a molecular weight of 517.59 g/mol. Its IUPAC name is tert-butyl 3-[5-ethoxycarbonyl-4-isocyano-3-(6-phenoxy-3-pyridinyl)pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[5-ethoxycarbonyl-4-isocyano-3-(6-phenoxy-3-pyridinyl)pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID140818300
Molecular FormulaC28H31N5O5
Molecular Weight517.59 g/mol
Exact Mass517.23
IUPAC Nametert-butyl 3-[5-ethoxycarbonyl-4-isocyano-3-(6-phenoxy-3-pyridinyl)pyrazol-1-yl]piperidine-1-carboxylate
SMILES[C-]#[N+]c1c(-c2ccc(Oc3ccccc3)nc2)nn(C2CCCN(C(=O)OC(C)(C)C)C2)c1C(=O)OCC
InChIInChI=1S/C28H31N5O5/c1-6-36-26(34)25-24(29-5)23(19-14-15-22(30-17-19)37-21-12-8-7-9-13-21)31-33(25)20-11-10-16-32(18-20)27(35)38-28(2,3)4/h7-9,12-15,17,20H,6,10-11,16,18H2,1-4H3
InChIKeyMMSPWRAZTJLYSB-UHFFFAOYSA-N
XLogP6.04
TPSA100.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.59
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze tert-butyl 3-[5-ethoxycarbonyl-4-isocyano-3-(6-phenoxy-3-pyridinyl)pyrazol-1-yl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 3-[7-bromo-3-(4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate
CID 175297581
tert-butyl 3-[4-carbamoyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-phenoxyphenyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 90188886
1-[3-[4-amino-3-(6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 139465193
tert-butyl (3R)-3-[4-amino-3-[4-(3-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 86714484
tert-butyl 6-[5-amino-4-cyano-3-(6-phenoxy-3-pyridinyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate;ethane;methane
CID 144571812
2-[(3R)-3-[4-amino-3-(6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-(4-methylpiperazin-1-yl)pent-2-enenitrile
CID 175242784
tert-butyl 3-[2-amino-3-carbamoyl-4-(4-phenoxyphenyl)pyrrol-1-yl]piperidine-1-carboxylate
CID 90194448
5-O-tert-butyl 3-O-ethyl 2-(1-benzylpyrrolidin-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate
CID 131677044
tert-butyl 6-[4-(methylamino)-3-(6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 144719041
tert-butyl (3R)-3-[3-(3-methoxyphenyl)pyrazolo[5,4-b]pyridin-1-yl]piperidine-1-carboxylate
CID 171544244
tert-butyl (3R)-3-(phenoxymethyl)piperidine-1-carboxylate
CID 68644853
ethyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-4-phenylpyrazole-3-carboxylate
CID 138857628

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-ethoxycarbonyl-4-isocyano-3-(6-phenoxy-3-pyridinyl)pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[5-ethoxycarbonyl-4-isocyano-3-(6-phenoxy-3-pyridinyl)pyrazol-1-yl]piperidine-1-carboxylate (CID 140818300) is tert-butyl 3-[5-ethoxycarbonyl-4-isocyano-3-(6-phenoxy-3-pyridinyl)pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[5-ethoxycarbonyl-4-isocyano-3-(6-phenoxy-3-pyridinyl)pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[5-ethoxycarbonyl-4-isocyano-3-(6-phenoxy-3-pyridinyl)pyrazol-1-yl]piperidine-1-carboxylate is [C-]#[N+]c1c(-c2ccc(Oc3ccccc3)nc2)nn(C2CCCN(C(=O)OC(C)(C)C)C2)c1C(=O)OCC.
What is the InChIKey of tert-butyl 3-[5-ethoxycarbonyl-4-isocyano-3-(6-phenoxy-3-pyridinyl)pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is MMSPWRAZTJLYSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O5/c1-6-36-26(34)25-24(29-5)23(19-14-15-22(30-17-19)37-21-12-8-7-9-13-21)31-33(25)20-11-10-16-32(18-20)27(35)38-28(2,3)4/h7-9,12-15,17,20H,6,10-11,16,18H2,1-4H3.
What are the key properties of tert-butyl 3-[5-ethoxycarbonyl-4-isocyano-3-(6-phenoxy-3-pyridinyl)pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 3-[5-ethoxycarbonyl-4-isocyano-3-(6-phenoxy-3-pyridinyl)pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 517.59 g/mol, XLogP of 6.04, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[5-ethoxycarbonyl-4-isocyano-3-(6-phenoxy-3-pyridinyl)pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 140818300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).