benzyl (NE)-N-(1-pyrazol-1-ylethylidene)carbamate

C13H13N3O2 — CID 58449600

IUPACbenzyl (NE)-N-(1-pyrazol-1-ylethylidene)carbamate
SMILESC/C(=N\C(=O)OCc1ccccc1)n1cccn1
InChIInChI=1S/C13H13N3O2/c1-11(16-9-5-8-14-16)15-13(17)18-10-12-6-3-2-4-7-12/h2-9H,10H2,1H3/b15-11+
InChIKeyRQVITSGNXWYYCP-RVDMUPIBSA-N
MW243.27 g/mol
LogP2.49
Rot. Bonds2

About benzyl (NE)-N-(1-pyrazol-1-ylethylidene)carbamate

benzyl (NE)-N-(1-pyrazol-1-ylethylidene)carbamate (PubChem CID 58449600) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is benzyl (NE)-N-(1-pyrazol-1-ylethylidene)carbamate.

Molecular Properties

Compound Namebenzyl (NE)-N-(1-pyrazol-1-ylethylidene)carbamate
PubChem CID58449600
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC Namebenzyl (NE)-N-(1-pyrazol-1-ylethylidene)carbamate
SMILESC/C(=N\C(=O)OCc1ccccc1)n1cccn1
InChIInChI=1S/C13H13N3O2/c1-11(16-9-5-8-14-16)15-13(17)18-10-12-6-3-2-4-7-12/h2-9H,10H2,1H3/b15-11+
InChIKeyRQVITSGNXWYYCP-RVDMUPIBSA-N
XLogP2.49
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(2E)-2-phenylmethoxycarbonylimino-2-[phenylmethoxycarbonyl(pyrazol-1-yl)amino]acetic acid
CID 141010764
benzyl (E)-N-phenylmethoxycarbonylbenzenecarboximidate
CID 10472737
benzyl acetate
CID 8785
benzyl N-(4-methyl-3-oxo-1-phenylpentan-2-ylidene)carbamate
CID 123514330
benzyl (NE)-N-[amino-(N-methylanilino)methylidene]carbamate
CID 53475369
2-(N'-phenylmethoxycarbonylcarbamimidoyl)benzoic acid
CID 54000944
benzyl acetate;carbamic acid
CID 159542161
benzyl acetate;molecular nitrogen
CID 174861862
benzyl N-(aminomethylidene)carbamate
CID 54386211
benzyl (NZ)-N-[(3R)-3-hydroxy-3-methyl-4-oxo-1-phenylpentylidene]carbamate
CID 177423716
methyl (2E)-3-bromo-3,3-difluoro-2-phenylmethoxycarbonyliminopropanoate
CID 15287714
3-phenylmethoxybut-2-en-2-yloxymethylbenzene
CID 86006666

Frequently Asked Questions

What is the IUPAC name of benzyl (NE)-N-(1-pyrazol-1-ylethylidene)carbamate?
The IUPAC name of benzyl (NE)-N-(1-pyrazol-1-ylethylidene)carbamate (CID 58449600) is benzyl (NE)-N-(1-pyrazol-1-ylethylidene)carbamate.
What is the SMILES notation for benzyl (NE)-N-(1-pyrazol-1-ylethylidene)carbamate?
The canonical SMILES for benzyl (NE)-N-(1-pyrazol-1-ylethylidene)carbamate is C/C(=N\C(=O)OCc1ccccc1)n1cccn1.
What is the InChIKey of benzyl (NE)-N-(1-pyrazol-1-ylethylidene)carbamate?
The InChIKey is RQVITSGNXWYYCP-RVDMUPIBSA-N. The full InChI is InChI=1S/C13H13N3O2/c1-11(16-9-5-8-14-16)15-13(17)18-10-12-6-3-2-4-7-12/h2-9H,10H2,1H3/b15-11+.
What are the key properties of benzyl (NE)-N-(1-pyrazol-1-ylethylidene)carbamate?
benzyl (NE)-N-(1-pyrazol-1-ylethylidene)carbamate has a molecular weight of 243.27 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (NE)-N-(1-pyrazol-1-ylethylidene)carbamate is sourced from PubChem (CID 58449600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).