benzyl (NE)-N-[phenylmethoxycarbonylamino(4H-pyrazol-4-ylium-1-yl)methylidene]carbamate

C20H17N4O4+ — CID 59785867

IUPACbenzyl (NE)-N-[phenylmethoxycarbonylamino(4H-pyrazol-4-ylium-1-yl)methylidene]carbamate
SMILESO=C(/N=C(\NC(=O)OCc1ccccc1)N1C=[C+]C=N1)OCc1ccccc1
InChIInChI=1S/C20H16N4O4/c25-19(27-14-16-8-3-1-4-9-16)22-18(24-13-7-12-21-24)23-20(26)28-15-17-10-5-2-6-11-17/h1-6,8-13H,14-15H2/p+1
InChIKeyNRXCVVRUGWMYJT-UHFFFAOYSA-O
MW377.38 g/mol
LogP3.22
Rot. Bonds4

About benzyl (NE)-N-[phenylmethoxycarbonylamino(4H-pyrazol-4-ylium-1-yl)methylidene]carbamate

benzyl (NE)-N-[phenylmethoxycarbonylamino(4H-pyrazol-4-ylium-1-yl)methylidene]carbamate (PubChem CID 59785867) has the molecular formula C20H17N4O4+ and a molecular weight of 377.38 g/mol. Its IUPAC name is benzyl (NE)-N-[phenylmethoxycarbonylamino(4H-pyrazol-4-ylium-1-yl)methylidene]carbamate.

Molecular Properties

Compound Namebenzyl (NE)-N-[phenylmethoxycarbonylamino(4H-pyrazol-4-ylium-1-yl)methylidene]carbamate
PubChem CID59785867
Molecular FormulaC20H17N4O4+
Molecular Weight377.38 g/mol
Exact Mass377.12
IUPAC Namebenzyl (NE)-N-[phenylmethoxycarbonylamino(4H-pyrazol-4-ylium-1-yl)methylidene]carbamate
SMILESO=C(/N=C(\NC(=O)OCc1ccccc1)N1C=[C+]C=N1)OCc1ccccc1
InChIInChI=1S/C20H16N4O4/c25-19(27-14-16-8-3-1-4-9-16)22-18(24-13-7-12-21-24)23-20(26)28-15-17-10-5-2-6-11-17/h1-6,8-13H,14-15H2/p+1
InChIKeyNRXCVVRUGWMYJT-UHFFFAOYSA-O
XLogP3.22
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.38
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(Z)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidine-3-carboxylic acid
CID 10741700
benzyl N-[methylsulfanyloxy(phenylmethoxycarbonylamino)methylidene]carbamate
CID 66743389
benzyl N-[(Z)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]-N-methylcarbamate
CID 58617308
benzyl N-[amino-[[4-(2-hydroxyphenyl)phenyl]methoxycarbonylamino]methylidene]carbamate
CID 68634310
benzyl N-chlorocarbamate
CID 2755304
benzyl N-carbamothioylcarbamate
CID 23366039
2-(phenylmethoxycarbonylamino)prop-2-enoic acid
CID 4674477
benzyl N-[(Z)-1-amino-1-oxobut-2-en-2-yl]carbamate
CID 15663847
benzyl (NE)-N-(1-pyrazol-1-ylethylidene)carbamate
CID 58449600
benzyl N-(3-aminopropanoyl)carbamate
CID 54479844
benzyl (E)-N-phenylmethoxycarbonylbenzenecarboximidate
CID 10472737
tert-butyl N-[1-[N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate
CID 157352337

Frequently Asked Questions

What is the IUPAC name of benzyl (NE)-N-[phenylmethoxycarbonylamino(4H-pyrazol-4-ylium-1-yl)methylidene]carbamate?
The IUPAC name of benzyl (NE)-N-[phenylmethoxycarbonylamino(4H-pyrazol-4-ylium-1-yl)methylidene]carbamate (CID 59785867) is benzyl (NE)-N-[phenylmethoxycarbonylamino(4H-pyrazol-4-ylium-1-yl)methylidene]carbamate.
What is the SMILES notation for benzyl (NE)-N-[phenylmethoxycarbonylamino(4H-pyrazol-4-ylium-1-yl)methylidene]carbamate?
The canonical SMILES for benzyl (NE)-N-[phenylmethoxycarbonylamino(4H-pyrazol-4-ylium-1-yl)methylidene]carbamate is O=C(/N=C(\NC(=O)OCc1ccccc1)N1C=[C+]C=N1)OCc1ccccc1.
What is the InChIKey of benzyl (NE)-N-[phenylmethoxycarbonylamino(4H-pyrazol-4-ylium-1-yl)methylidene]carbamate?
The InChIKey is NRXCVVRUGWMYJT-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H16N4O4/c25-19(27-14-16-8-3-1-4-9-16)22-18(24-13-7-12-21-24)23-20(26)28-15-17-10-5-2-6-11-17/h1-6,8-13H,14-15H2/p+1.
What are the key properties of benzyl (NE)-N-[phenylmethoxycarbonylamino(4H-pyrazol-4-ylium-1-yl)methylidene]carbamate?
benzyl (NE)-N-[phenylmethoxycarbonylamino(4H-pyrazol-4-ylium-1-yl)methylidene]carbamate has a molecular weight of 377.38 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (NE)-N-[phenylmethoxycarbonylamino(4H-pyrazol-4-ylium-1-yl)methylidene]carbamate is sourced from PubChem (CID 59785867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).