benzyl N-[4-[1-(2-nitrophenyl)pyrazol-4-yl]but-3-ynyl]carbamate

C21H18N4O4 — CID 170463540

IUPACbenzyl N-[4-[1-(2-nitrophenyl)pyrazol-4-yl]but-3-ynyl]carbamate
SMILESO=C(NCCC#Cc1cnn(-c2ccccc2[N+](=O)[O-])c1)OCc1ccccc1
InChIInChI=1S/C21H18N4O4/c26-21(29-16-17-8-2-1-3-9-17)22-13-7-6-10-18-14-23-24(15-18)19-11-4-5-12-20(19)25(27)28/h1-5,8-9,11-12,14-15H,7,13,16H2,(H,22,26)
InChIKeyBTYXZTSGQHSGGU-UHFFFAOYSA-N
MW390.40 g/mol
LogP3.45
Rot. Bonds6

About benzyl N-[4-[1-(2-nitrophenyl)pyrazol-4-yl]but-3-ynyl]carbamate

benzyl N-[4-[1-(2-nitrophenyl)pyrazol-4-yl]but-3-ynyl]carbamate (PubChem CID 170463540) has the molecular formula C21H18N4O4 and a molecular weight of 390.40 g/mol. Its IUPAC name is benzyl N-[4-[1-(2-nitrophenyl)pyrazol-4-yl]but-3-ynyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[1-(2-nitrophenyl)pyrazol-4-yl]but-3-ynyl]carbamate
PubChem CID170463540
Molecular FormulaC21H18N4O4
Molecular Weight390.40 g/mol
Exact Mass390.13
IUPAC Namebenzyl N-[4-[1-(2-nitrophenyl)pyrazol-4-yl]but-3-ynyl]carbamate
SMILESO=C(NCCC#Cc1cnn(-c2ccccc2[N+](=O)[O-])c1)OCc1ccccc1
InChIInChI=1S/C21H18N4O4/c26-21(29-16-17-8-2-1-3-9-17)22-13-7-6-10-18-14-23-24(15-18)19-11-4-5-12-20(19)25(27)28/h1-5,8-9,11-12,14-15H,7,13,16H2,(H,22,26)
InChIKeyBTYXZTSGQHSGGU-UHFFFAOYSA-N
XLogP3.45
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[4-(6-chloro-5-nitro-3-pyridinyl)but-3-ynyl]carbamate
CID 170462887
benzyl N-[4-(6-nitro-3-pyridinyl)but-3-ynyl]carbamate
CID 170462506
benzyl N-[4-(4-methyl-5-nitro-2-pyridinyl)but-3-ynyl]carbamate
CID 170462906
2-methyl-3-nitro-5-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoic acid
CID 170463477
benzyl N-(4-pyridin-3-ylbut-3-ynyl)carbamate
CID 170461928
benzyl N-[4-(5-nitro-2-pyridinyl)but-3-ynyl]carbamate
CID 170462509
benzyl N-[4-(5-formyl-2-nitrothiophen-3-yl)but-3-ynyl]carbamate
CID 170463015
benzyl N-[4-(4-chloro-2-nitrophenyl)but-3-ynyl]carbamate
CID 170462961
benzyl N-[4-(5-hydroxy-3-pyridinyl)but-3-ynyl]carbamate
CID 170462020
benzyl N-[4-(5-amino-1-methylpyrazol-4-yl)but-3-ynyl]carbamate
CID 170462031
benzyl N-[4-[1-[(2S)-oxan-2-yl]pyrazol-4-yl]but-3-ynyl]carbamate
CID 170463279
benzyl N-[4-(2-chloropyrimidin-5-yl)but-3-ynyl]carbamate
CID 170461957

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[1-(2-nitrophenyl)pyrazol-4-yl]but-3-ynyl]carbamate?
The IUPAC name of benzyl N-[4-[1-(2-nitrophenyl)pyrazol-4-yl]but-3-ynyl]carbamate (CID 170463540) is benzyl N-[4-[1-(2-nitrophenyl)pyrazol-4-yl]but-3-ynyl]carbamate.
What is the SMILES notation for benzyl N-[4-[1-(2-nitrophenyl)pyrazol-4-yl]but-3-ynyl]carbamate?
The canonical SMILES for benzyl N-[4-[1-(2-nitrophenyl)pyrazol-4-yl]but-3-ynyl]carbamate is O=C(NCCC#Cc1cnn(-c2ccccc2[N+](=O)[O-])c1)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-[1-(2-nitrophenyl)pyrazol-4-yl]but-3-ynyl]carbamate?
The InChIKey is BTYXZTSGQHSGGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O4/c26-21(29-16-17-8-2-1-3-9-17)22-13-7-6-10-18-14-23-24(15-18)19-11-4-5-12-20(19)25(27)28/h1-5,8-9,11-12,14-15H,7,13,16H2,(H,22,26).
What are the key properties of benzyl N-[4-[1-(2-nitrophenyl)pyrazol-4-yl]but-3-ynyl]carbamate?
benzyl N-[4-[1-(2-nitrophenyl)pyrazol-4-yl]but-3-ynyl]carbamate has a molecular weight of 390.40 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[1-(2-nitrophenyl)pyrazol-4-yl]but-3-ynyl]carbamate is sourced from PubChem (CID 170463540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).