tert-butyl N-[4-(1-methylpyrazol-4-yl)-2-nitrophenyl]carbamate

C15H18N4O4 — CID 90436708

IUPACtert-butyl N-[4-(1-methylpyrazol-4-yl)-2-nitrophenyl]carbamate
SMILESCn1cc(-c2ccc(NC(=O)OC(C)(C)C)c([N+](=O)[O-])c2)cn1
InChIInChI=1S/C15H18N4O4/c1-15(2,3)23-14(20)17-12-6-5-10(7-13(12)19(21)22)11-8-16-18(4)9-11/h5-9H,1-4H3,(H,17,20)
InChIKeyKENKGRSXFYXCSM-UHFFFAOYSA-N
MW318.33 g/mol
LogP3.34
Rot. Bonds3

About tert-butyl N-[4-(1-methylpyrazol-4-yl)-2-nitrophenyl]carbamate

tert-butyl N-[4-(1-methylpyrazol-4-yl)-2-nitrophenyl]carbamate (PubChem CID 90436708) has the molecular formula C15H18N4O4 and a molecular weight of 318.33 g/mol. Its IUPAC name is tert-butyl N-[4-(1-methylpyrazol-4-yl)-2-nitrophenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(1-methylpyrazol-4-yl)-2-nitrophenyl]carbamate
PubChem CID90436708
Molecular FormulaC15H18N4O4
Molecular Weight318.33 g/mol
Exact Mass318.13
IUPAC Nametert-butyl N-[4-(1-methylpyrazol-4-yl)-2-nitrophenyl]carbamate
SMILESCn1cc(-c2ccc(NC(=O)OC(C)(C)C)c([N+](=O)[O-])c2)cn1
InChIInChI=1S/C15H18N4O4/c1-15(2,3)23-14(20)17-12-6-5-10(7-13(12)19(21)22)11-8-16-18(4)9-11/h5-9H,1-4H3,(H,17,20)
InChIKeyKENKGRSXFYXCSM-UHFFFAOYSA-N
XLogP3.34
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-nitrobenzoic acid
CID 60844887
tert-butyl (3R,4R)-3-methyl-4-[[6-[4-(1-methylpyrazol-4-yl)-2-nitroanilino]pyrazin-2-yl]amino]pyrrolidine-1-carboxylate
CID 58303409
tert-butyl N-[4-(2-bromo-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-2-nitrophenyl]carbamate
CID 68588601
tert-butyl N-[4-(aminomethyl)-2-nitrophenyl]carbamate
CID 175668347
methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-nitrophenoxy]acetate
CID 139995177
tert-butyl N-[2-(4-methyl-3-nitrophenyl)phenyl]carbamate
CID 174738872
tert-butyl N-(2-bromo-5-nitro-4-pyridinyl)carbamate
CID 155389995
tert-butyl N-[2-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]carbamate
CID 146267007
N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-2,4-dinitroaniline
CID 133411766
tert-butyl N-(4-nitronaphthalen-1-yl)carbamate
CID 15544597
(3R,4R)-3-methyl-4-[[6-[4-(1-methylpyrazol-4-yl)-2-nitroanilino]pyrazin-2-yl]amino]pyrrolidine-1-carboxylic acid
CID 67213237
tert-butyl N-[5-(cyclohexen-1-yl)-2-nitrophenyl]carbamate
CID 71300079

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(1-methylpyrazol-4-yl)-2-nitrophenyl]carbamate?
The IUPAC name of tert-butyl N-[4-(1-methylpyrazol-4-yl)-2-nitrophenyl]carbamate (CID 90436708) is tert-butyl N-[4-(1-methylpyrazol-4-yl)-2-nitrophenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(1-methylpyrazol-4-yl)-2-nitrophenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(1-methylpyrazol-4-yl)-2-nitrophenyl]carbamate is Cn1cc(-c2ccc(NC(=O)OC(C)(C)C)c([N+](=O)[O-])c2)cn1.
What is the InChIKey of tert-butyl N-[4-(1-methylpyrazol-4-yl)-2-nitrophenyl]carbamate?
The InChIKey is KENKGRSXFYXCSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O4/c1-15(2,3)23-14(20)17-12-6-5-10(7-13(12)19(21)22)11-8-16-18(4)9-11/h5-9H,1-4H3,(H,17,20).
What are the key properties of tert-butyl N-[4-(1-methylpyrazol-4-yl)-2-nitrophenyl]carbamate?
tert-butyl N-[4-(1-methylpyrazol-4-yl)-2-nitrophenyl]carbamate has a molecular weight of 318.33 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(1-methylpyrazol-4-yl)-2-nitrophenyl]carbamate is sourced from PubChem (CID 90436708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).