[2-methyl-1-[3-[(3-nitropyrazol-1-yl)methyl]phenyl]propan-2-yl] carbamate

C15H18N4O4 — CID 150012162

IUPAC[2-methyl-1-[3-[(3-nitropyrazol-1-yl)methyl]phenyl]propan-2-yl] carbamate
SMILESCC(C)(Cc1cccc(Cn2ccc([N+](=O)[O-])n2)c1)OC(N)=O
InChIInChI=1S/C15H18N4O4/c1-15(2,23-14(16)20)9-11-4-3-5-12(8-11)10-18-7-6-13(17-18)19(21)22/h3-8H,9-10H2,1-2H3,(H2,16,20)
InChIKeyDDMVVFZJMJGUIS-UHFFFAOYSA-N
MW318.33 g/mol
LogP2.26
Rot. Bonds6

About [2-methyl-1-[3-[(3-nitropyrazol-1-yl)methyl]phenyl]propan-2-yl] carbamate

[2-methyl-1-[3-[(3-nitropyrazol-1-yl)methyl]phenyl]propan-2-yl] carbamate (PubChem CID 150012162) has the molecular formula C15H18N4O4 and a molecular weight of 318.33 g/mol. Its IUPAC name is [2-methyl-1-[3-[(3-nitropyrazol-1-yl)methyl]phenyl]propan-2-yl] carbamate.

Molecular Properties

Compound Name[2-methyl-1-[3-[(3-nitropyrazol-1-yl)methyl]phenyl]propan-2-yl] carbamate
PubChem CID150012162
Molecular FormulaC15H18N4O4
Molecular Weight318.33 g/mol
Exact Mass318.13
IUPAC Name[2-methyl-1-[3-[(3-nitropyrazol-1-yl)methyl]phenyl]propan-2-yl] carbamate
SMILESCC(C)(Cc1cccc(Cn2ccc([N+](=O)[O-])n2)c1)OC(N)=O
InChIInChI=1S/C15H18N4O4/c1-15(2,23-14(16)20)9-11-4-3-5-12(8-11)10-18-7-6-13(17-18)19(21)22/h3-8H,9-10H2,1-2H3,(H2,16,20)
InChIKeyDDMVVFZJMJGUIS-UHFFFAOYSA-N
XLogP2.26
TPSA113.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 52.26
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

3-[(3-nitropyrazol-1-yl)methyl]benzoic acid
CID 819609
4-[(3-nitropyrazol-1-yl)methyl]benzoic acid
CID 819614
1-[(4-ethylphenyl)methyl]-3-nitropyrazole
CID 118560160
4-[(3-nitropyrazol-1-yl)methyl]benzohydrazide
CID 843247
2,2-dimethyl-3-(3-nitropyrazol-1-yl)propanoic acid
CID 79629862
(4-benzylpiperazin-1-yl)-[4-[(3-nitropyrazol-1-yl)methyl]phenyl]methanone chloride
CID 53351503
methyl 2-[(3-nitropyrazol-1-yl)methyl]benzoate
CID 82969459
ethyl 2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]propanoate
CID 47415830
N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(3-nitropyrazol-1-yl)acetamide
CID 19521672
N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-3-(3-nitropyrazol-1-yl)propanamide
CID 19565937
1-[(2-methylphenyl)methyl]-3-nitropyrazole
CID 2979126
1-(3-nitropyrazol-1-yl)pentan-2-one
CID 62041636

Frequently Asked Questions

What is the IUPAC name of [2-methyl-1-[3-[(3-nitropyrazol-1-yl)methyl]phenyl]propan-2-yl] carbamate?
The IUPAC name of [2-methyl-1-[3-[(3-nitropyrazol-1-yl)methyl]phenyl]propan-2-yl] carbamate (CID 150012162) is [2-methyl-1-[3-[(3-nitropyrazol-1-yl)methyl]phenyl]propan-2-yl] carbamate.
What is the SMILES notation for [2-methyl-1-[3-[(3-nitropyrazol-1-yl)methyl]phenyl]propan-2-yl] carbamate?
The canonical SMILES for [2-methyl-1-[3-[(3-nitropyrazol-1-yl)methyl]phenyl]propan-2-yl] carbamate is CC(C)(Cc1cccc(Cn2ccc([N+](=O)[O-])n2)c1)OC(N)=O.
What is the InChIKey of [2-methyl-1-[3-[(3-nitropyrazol-1-yl)methyl]phenyl]propan-2-yl] carbamate?
The InChIKey is DDMVVFZJMJGUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O4/c1-15(2,23-14(16)20)9-11-4-3-5-12(8-11)10-18-7-6-13(17-18)19(21)22/h3-8H,9-10H2,1-2H3,(H2,16,20).
What are the key properties of [2-methyl-1-[3-[(3-nitropyrazol-1-yl)methyl]phenyl]propan-2-yl] carbamate?
[2-methyl-1-[3-[(3-nitropyrazol-1-yl)methyl]phenyl]propan-2-yl] carbamate has a molecular weight of 318.33 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-1-[3-[(3-nitropyrazol-1-yl)methyl]phenyl]propan-2-yl] carbamate is sourced from PubChem (CID 150012162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).