tert-butyl 3-[4-carbamoyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-phenoxyphenyl)pyrazol-1-yl]piperidine-1-carboxylate

C32H41N5O6 — CID 90188886

IUPACtert-butyl 3-[4-carbamoyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-phenoxyphenyl)pyrazol-1-yl]piperidine-1-carboxylate
SMILESCN(C(=O)OC(C)(C)C)c1c(C(N)=O)c(-c2ccc(Oc3ccccc3)cc2)nn1C1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C32H41N5O6/c1-31(2,3)42-29(39)35(7)28-25(27(33)38)26(21-15-17-24(18-16-21)41-23-13-9-8-10-14-23)34-37(28)22-12-11-19-36(20-22)30(40)43-32(4,5)6/h8-10,13-18,22H,11-12,19-20H2,1-7H3,(H2,33,38)
InChIKeyGTJUCOKIUBSWEB-UHFFFAOYSA-N
MW591.71 g/mol
LogP6.38
Rot. Bonds6

About tert-butyl 3-[4-carbamoyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-phenoxyphenyl)pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 3-[4-carbamoyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-phenoxyphenyl)pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 90188886) has the molecular formula C32H41N5O6 and a molecular weight of 591.71 g/mol. Its IUPAC name is tert-butyl 3-[4-carbamoyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-phenoxyphenyl)pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-carbamoyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-phenoxyphenyl)pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID90188886
Molecular FormulaC32H41N5O6
Molecular Weight591.71 g/mol
Exact Mass591.31
IUPAC Nametert-butyl 3-[4-carbamoyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-phenoxyphenyl)pyrazol-1-yl]piperidine-1-carboxylate
SMILESCN(C(=O)OC(C)(C)C)c1c(C(N)=O)c(-c2ccc(Oc3ccccc3)cc2)nn1C1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C32H41N5O6/c1-31(2,3)42-29(39)35(7)28-25(27(33)38)26(21-15-17-24(18-16-21)41-23-13-9-8-10-14-23)34-37(28)22-12-11-19-36(20-22)30(40)43-32(4,5)6/h8-10,13-18,22H,11-12,19-20H2,1-7H3,(H2,33,38)
InChIKeyGTJUCOKIUBSWEB-UHFFFAOYSA-N
XLogP6.38
TPSA129.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.71
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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-[2-amino-3-carbamoyl-4-(4-phenoxyphenyl)pyrrol-1-yl]piperidine-1-carboxylate
CID 90194448
5-[2-(dimethylamino)ethylamino]-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide
CID 75204255
5-(cyclopropylamino)-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide
CID 75204139
tert-butyl 3-[5-amino-4-carbamoyl-3-(4-cyclohexyloxyphenyl)pyrazol-1-yl]pyrrolidine-1-carboxylate
CID 163208525
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 (3S)-3-[4-carbamoyl-3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate
CID 134366088
5-(2-methoxyethylamino)-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide
CID 75204140
N'-methyl-5-(methylideneamino)-3-(4-phenoxyphenyl)-1-[(3S)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboximidamide
CID 166933186
3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid
CID 118253311
tert-butyl 3-[5-ethoxycarbonyl-4-isocyano-3-(6-phenoxy-3-pyridinyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 140818300
5-amino-N-methyl-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide
CID 75202756

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-carbamoyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-phenoxyphenyl)pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-carbamoyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-phenoxyphenyl)pyrazol-1-yl]piperidine-1-carboxylate (CID 90188886) is tert-butyl 3-[4-carbamoyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-phenoxyphenyl)pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-carbamoyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-phenoxyphenyl)pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-carbamoyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-phenoxyphenyl)pyrazol-1-yl]piperidine-1-carboxylate is CN(C(=O)OC(C)(C)C)c1c(C(N)=O)c(-c2ccc(Oc3ccccc3)cc2)nn1C1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[4-carbamoyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-phenoxyphenyl)pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is GTJUCOKIUBSWEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N5O6/c1-31(2,3)42-29(39)35(7)28-25(27(33)38)26(21-15-17-24(18-16-21)41-23-13-9-8-10-14-23)34-37(28)22-12-11-19-36(20-22)30(40)43-32(4,5)6/h8-10,13-18,22H,11-12,19-20H2,1-7H3,(H2,33,38).
What are the key properties of tert-butyl 3-[4-carbamoyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-phenoxyphenyl)pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 3-[4-carbamoyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-phenoxyphenyl)pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 591.71 g/mol, XLogP of 6.38, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-carbamoyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-phenoxyphenyl)pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 90188886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).