tert-butyl N-[[3-[[4-cyano-3-(dimethylaminomethylideneamino)-1H-pyrazol-5-yl]amino]phenyl]methyl]carbamate

C19H25N7O2 — CID 21190714

IUPACtert-butyl N-[[3-[[4-cyano-3-(dimethylaminomethylideneamino)-1H-pyrazol-5-yl]amino]phenyl]methyl]carbamate
SMILESCN(C)/C=N/c1n[nH]c(Nc2cccc(CNC(=O)OC(C)(C)C)c2)c1C#N
InChIInChI=1S/C19H25N7O2/c1-19(2,3)28-18(27)21-11-13-7-6-8-14(9-13)23-17-15(10-20)16(24-25-17)22-12-26(4)5/h6-9,12H,11H2,1-5H3,(H,21,27)(H2,23,24,25)/b22-12+
InChIKeyWXGZWQCBIIDZMZ-WSDLNYQXSA-N
MW383.46 g/mol
LogP3.27
Rot. Bonds6

About tert-butyl N-[[3-[[4-cyano-3-(dimethylaminomethylideneamino)-1H-pyrazol-5-yl]amino]phenyl]methyl]carbamate

tert-butyl N-[[3-[[4-cyano-3-(dimethylaminomethylideneamino)-1H-pyrazol-5-yl]amino]phenyl]methyl]carbamate (PubChem CID 21190714) has the molecular formula C19H25N7O2 and a molecular weight of 383.46 g/mol. Its IUPAC name is tert-butyl N-[[3-[[4-cyano-3-(dimethylaminomethylideneamino)-1H-pyrazol-5-yl]amino]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[[4-cyano-3-(dimethylaminomethylideneamino)-1H-pyrazol-5-yl]amino]phenyl]methyl]carbamate
PubChem CID21190714
Molecular FormulaC19H25N7O2
Molecular Weight383.46 g/mol
Exact Mass383.21
IUPAC Nametert-butyl N-[[3-[[4-cyano-3-(dimethylaminomethylideneamino)-1H-pyrazol-5-yl]amino]phenyl]methyl]carbamate
SMILESCN(C)/C=N/c1n[nH]c(Nc2cccc(CNC(=O)OC(C)(C)C)c2)c1C#N
InChIInChI=1S/C19H25N7O2/c1-19(2,3)28-18(27)21-11-13-7-6-8-14(9-13)23-17-15(10-20)16(24-25-17)22-12-26(4)5/h6-9,12H,11H2,1-5H3,(H,21,27)(H2,23,24,25)/b22-12+
InChIKeyWXGZWQCBIIDZMZ-WSDLNYQXSA-N
XLogP3.27
TPSA118.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.46
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamic acid
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[[4-cyano-3-(dimethylaminomethylideneamino)-1H-pyrazol-5-yl]amino]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-[[4-cyano-3-(dimethylaminomethylideneamino)-1H-pyrazol-5-yl]amino]phenyl]methyl]carbamate (CID 21190714) is tert-butyl N-[[3-[[4-cyano-3-(dimethylaminomethylideneamino)-1H-pyrazol-5-yl]amino]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-[[4-cyano-3-(dimethylaminomethylideneamino)-1H-pyrazol-5-yl]amino]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-[[4-cyano-3-(dimethylaminomethylideneamino)-1H-pyrazol-5-yl]amino]phenyl]methyl]carbamate is CN(C)/C=N/c1n[nH]c(Nc2cccc(CNC(=O)OC(C)(C)C)c2)c1C#N.
What is the InChIKey of tert-butyl N-[[3-[[4-cyano-3-(dimethylaminomethylideneamino)-1H-pyrazol-5-yl]amino]phenyl]methyl]carbamate?
The InChIKey is WXGZWQCBIIDZMZ-WSDLNYQXSA-N. The full InChI is InChI=1S/C19H25N7O2/c1-19(2,3)28-18(27)21-11-13-7-6-8-14(9-13)23-17-15(10-20)16(24-25-17)22-12-26(4)5/h6-9,12H,11H2,1-5H3,(H,21,27)(H2,23,24,25)/b22-12+.
What are the key properties of tert-butyl N-[[3-[[4-cyano-3-(dimethylaminomethylideneamino)-1H-pyrazol-5-yl]amino]phenyl]methyl]carbamate?
tert-butyl N-[[3-[[4-cyano-3-(dimethylaminomethylideneamino)-1H-pyrazol-5-yl]amino]phenyl]methyl]carbamate has a molecular weight of 383.46 g/mol, XLogP of 3.27, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[[4-cyano-3-(dimethylaminomethylideneamino)-1H-pyrazol-5-yl]amino]phenyl]methyl]carbamate is sourced from PubChem (CID 21190714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).