tert-butyl N-[methyl-(1-methyl-3-phenylpyrazol-4-yl)amino]carbamate;tert-butyl N-(1-methyl-3-phenylpyrazol-4-yl)carbamate

C31H41N7O4 — CID 160856131

IUPACtert-butyl N-[methyl-(1-methyl-3-phenylpyrazol-4-yl)amino]carbamate;tert-butyl N-(1-methyl-3-phenylpyrazol-4-yl)carbamate
SMILESCN(NC(=O)OC(C)(C)C)c1cn(C)nc1-c1ccccc1.Cn1cc(NC(=O)OC(C)(C)C)c(-c2ccccc2)n1
InChIInChI=1S/C16H22N4O2.C15H19N3O2/c1-16(2,3)22-15(21)18-20(5)13-11-19(4)17-14(13)12-9-7-6-8-10-12;1-15(2,3)20-14(19)16-12-10-18(4)17-13(12)11-8-6-5-7-9-11/h6-11H,1-5H3,(H,18,21);5-10H,1-4H3,(H,16,19)
InChIKeySJWPCXHCCCBAPJ-UHFFFAOYSA-N
MW575.71 g/mol
LogP6.40
Rot. Bonds5

About tert-butyl N-[methyl-(1-methyl-3-phenylpyrazol-4-yl)amino]carbamate;tert-butyl N-(1-methyl-3-phenylpyrazol-4-yl)carbamate

tert-butyl N-[methyl-(1-methyl-3-phenylpyrazol-4-yl)amino]carbamate;tert-butyl N-(1-methyl-3-phenylpyrazol-4-yl)carbamate (PubChem CID 160856131) has the molecular formula C31H41N7O4 and a molecular weight of 575.71 g/mol. Its IUPAC name is tert-butyl N-[methyl-(1-methyl-3-phenylpyrazol-4-yl)amino]carbamate;tert-butyl N-(1-methyl-3-phenylpyrazol-4-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[methyl-(1-methyl-3-phenylpyrazol-4-yl)amino]carbamate;tert-butyl N-(1-methyl-3-phenylpyrazol-4-yl)carbamate
PubChem CID160856131
Molecular FormulaC31H41N7O4
Molecular Weight575.71 g/mol
Exact Mass575.32
IUPAC Nametert-butyl N-[methyl-(1-methyl-3-phenylpyrazol-4-yl)amino]carbamate;tert-butyl N-(1-methyl-3-phenylpyrazol-4-yl)carbamate
SMILESCN(NC(=O)OC(C)(C)C)c1cn(C)nc1-c1ccccc1.Cn1cc(NC(=O)OC(C)(C)C)c(-c2ccccc2)n1
InChIInChI=1S/C16H22N4O2.C15H19N3O2/c1-16(2,3)22-15(21)18-20(5)13-11-19(4)17-14(13)12-9-7-6-8-10-12;1-15(2,3)20-14(19)16-12-10-18(4)17-13(12)11-8-6-5-7-9-11/h6-11H,1-5H3,(H,18,21);5-10H,1-4H3,(H,16,19)
InChIKeySJWPCXHCCCBAPJ-UHFFFAOYSA-N
XLogP6.40
TPSA115.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.71
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(1,3-diphenylpyrazol-4-yl)carbamate
CID 2319260
tert-butyl N-[(1S)-1-{3-[4-amino-1-(difluoromethyl)-1H-pyrazol-5-yl]phenyl}but-3-en-1-yl]carbamate
CID 118277147
tert-butyl N-[(1S)-1-[3-(4-amino-1-methyl-1H-pyrazol-5-yl)-5-fluorophenyl]but-3-en-1-yl]carbamate
CID 118277281
tert-butyl 4-[(E)-2-(4-amino-2-fluoro-6-methylphenyl)prop-1-enyl]-5-ethenyl-3-(1-methylpyrazol-4-yl)pyrazole-1-carboxylate
CID 134341523
tert-butyl N-[1-[3-[4-amino-1-(difluoromethyl)pyrazol-5-yl]phenyl]but-3-enyl]carbamate
CID 135185553
tert-butyl N-[2-[[5-(2-fluorophenyl)-1-(6-phenyl-3-pyridinyl)pyrazol-4-yl]methylamino]ethyl]carbamate
CID 142678016
tert-butyl N-[(1S)-1-[3-fluoro-5-[1-methyl-4-[[(2R)-2-methylbut-3-enyl]amino]pyrazol-5-yl]phenyl]but-3-enyl]carbamate
CID 151669448
tert-butyl N-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]carbamate;tert-butyl N-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl]carbamate
CID 160864244
tert-butyl N-[[3-[5-[[3-[(cyclopropylmethylamino)-(1-methylpyrazol-4-yl)methyl]anilino]methyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate
CID 170047999
tert-butyl N-[[3-[1-(1-benzylpyrazol-4-yl)pyrazol-4-yl]-5-fluorophenyl]methyl]carbamate
CID 170765739
tert-butyl N-[3-fluoro-2-[[(E)-3-[1-(3-phenylprop-2-enyl)pyrazol-3-yl]prop-2-enoyl]amino]phenyl]carbamate
CID 172858172
tert-butyl N-[1-[3-(4-amino-1-methylpyrazol-5-yl)-5-fluorophenyl]but-3-enyl]carbamate
CID 174999489

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[methyl-(1-methyl-3-phenylpyrazol-4-yl)amino]carbamate;tert-butyl N-(1-methyl-3-phenylpyrazol-4-yl)carbamate?
The IUPAC name of tert-butyl N-[methyl-(1-methyl-3-phenylpyrazol-4-yl)amino]carbamate;tert-butyl N-(1-methyl-3-phenylpyrazol-4-yl)carbamate (CID 160856131) is tert-butyl N-[methyl-(1-methyl-3-phenylpyrazol-4-yl)amino]carbamate;tert-butyl N-(1-methyl-3-phenylpyrazol-4-yl)carbamate.
What is the SMILES notation for tert-butyl N-[methyl-(1-methyl-3-phenylpyrazol-4-yl)amino]carbamate;tert-butyl N-(1-methyl-3-phenylpyrazol-4-yl)carbamate?
The canonical SMILES for tert-butyl N-[methyl-(1-methyl-3-phenylpyrazol-4-yl)amino]carbamate;tert-butyl N-(1-methyl-3-phenylpyrazol-4-yl)carbamate is CN(NC(=O)OC(C)(C)C)c1cn(C)nc1-c1ccccc1.Cn1cc(NC(=O)OC(C)(C)C)c(-c2ccccc2)n1.
What is the InChIKey of tert-butyl N-[methyl-(1-methyl-3-phenylpyrazol-4-yl)amino]carbamate;tert-butyl N-(1-methyl-3-phenylpyrazol-4-yl)carbamate?
The InChIKey is SJWPCXHCCCBAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2.C15H19N3O2/c1-16(2,3)22-15(21)18-20(5)13-11-19(4)17-14(13)12-9-7-6-8-10-12;1-15(2,3)20-14(19)16-12-10-18(4)17-13(12)11-8-6-5-7-9-11/h6-11H,1-5H3,(H,18,21);5-10H,1-4H3,(H,16,19).
What are the key properties of tert-butyl N-[methyl-(1-methyl-3-phenylpyrazol-4-yl)amino]carbamate;tert-butyl N-(1-methyl-3-phenylpyrazol-4-yl)carbamate?
tert-butyl N-[methyl-(1-methyl-3-phenylpyrazol-4-yl)amino]carbamate;tert-butyl N-(1-methyl-3-phenylpyrazol-4-yl)carbamate has a molecular weight of 575.71 g/mol, XLogP of 6.40, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[methyl-(1-methyl-3-phenylpyrazol-4-yl)amino]carbamate;tert-butyl N-(1-methyl-3-phenylpyrazol-4-yl)carbamate is sourced from PubChem (CID 160856131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).