tert-butyl N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]carbamate

C16H19ClN4O2 — CID 6420883

IUPACtert-butyl N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]carbamate
SMILESCc1nn(-c2ccccc2)c(Cl)c1/C=N/NC(=O)OC(C)(C)C
InChIInChI=1S/C16H19ClN4O2/c1-11-13(10-18-19-15(22)23-16(2,3)4)14(17)21(20-11)12-8-6-5-7-9-12/h5-10H,1-4H3,(H,19,22)/b18-10+
InChIKeyLTOCPHPUJIDJNN-VCHYOVAHSA-N
MW334.81 g/mol
LogP3.69
Rot. Bonds3

About tert-butyl N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]carbamate

tert-butyl N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]carbamate (PubChem CID 6420883) has the molecular formula C16H19ClN4O2 and a molecular weight of 334.81 g/mol. Its IUPAC name is tert-butyl N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]carbamate
PubChem CID6420883
Molecular FormulaC16H19ClN4O2
Molecular Weight334.81 g/mol
Exact Mass334.12
IUPAC Nametert-butyl N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]carbamate
SMILESCc1nn(-c2ccccc2)c(Cl)c1/C=N/NC(=O)OC(C)(C)C
InChIInChI=1S/C16H19ClN4O2/c1-11-13(10-18-19-15(22)23-16(2,3)4)14(17)21(20-11)12-8-6-5-7-9-12/h5-10H,1-4H3,(H,19,22)/b18-10+
InChIKeyLTOCPHPUJIDJNN-VCHYOVAHSA-N
XLogP3.69
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.81
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]carbamate?
The IUPAC name of tert-butyl N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]carbamate (CID 6420883) is tert-butyl N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]carbamate?
The canonical SMILES for tert-butyl N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]carbamate is Cc1nn(-c2ccccc2)c(Cl)c1/C=N/NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]carbamate?
The InChIKey is LTOCPHPUJIDJNN-VCHYOVAHSA-N. The full InChI is InChI=1S/C16H19ClN4O2/c1-11-13(10-18-19-15(22)23-16(2,3)4)14(17)21(20-11)12-8-6-5-7-9-12/h5-10H,1-4H3,(H,19,22)/b18-10+.
What are the key properties of tert-butyl N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]carbamate?
tert-butyl N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]carbamate has a molecular weight of 334.81 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]carbamate is sourced from PubChem (CID 6420883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).