N,1,3-trimethyl-4-nitro-N-(3-phenoxypropyl)pyrazol-5-amine

C15H20N4O3 — CID 60503568

IUPACN,1,3-trimethyl-4-nitro-N-(3-phenoxypropyl)pyrazol-5-amine
SMILESCc1nn(C)c(N(C)CCCOc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C15H20N4O3/c1-12-14(19(20)21)15(18(3)16-12)17(2)10-7-11-22-13-8-5-4-6-9-13/h4-6,8-9H,7,10-11H2,1-3H3
InChIKeyGNEFIWQSQNKWFQ-UHFFFAOYSA-N
MW304.35 g/mol
LogP2.54
Rot. Bonds7

About N,1,3-trimethyl-4-nitro-N-(3-phenoxypropyl)pyrazol-5-amine

N,1,3-trimethyl-4-nitro-N-(3-phenoxypropyl)pyrazol-5-amine (PubChem CID 60503568) has the molecular formula C15H20N4O3 and a molecular weight of 304.35 g/mol. Its IUPAC name is N,1,3-trimethyl-4-nitro-N-(3-phenoxypropyl)pyrazol-5-amine.

Molecular Properties

Compound NameN,1,3-trimethyl-4-nitro-N-(3-phenoxypropyl)pyrazol-5-amine
PubChem CID60503568
Molecular FormulaC15H20N4O3
Molecular Weight304.35 g/mol
Exact Mass304.15
IUPAC NameN,1,3-trimethyl-4-nitro-N-(3-phenoxypropyl)pyrazol-5-amine
SMILESCc1nn(C)c(N(C)CCCOc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C15H20N4O3/c1-12-14(19(20)21)15(18(3)16-12)17(2)10-7-11-22-13-8-5-4-6-9-13/h4-6,8-9H,7,10-11H2,1-3H3
InChIKeyGNEFIWQSQNKWFQ-UHFFFAOYSA-N
XLogP2.54
TPSA73.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 52.54
H-Bond Donors ≤ 50
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'}

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Related Compounds

N-(2,6-difluoro-4-methoxyphenyl)-N-(4-fluoro-2-nitrophenyl)-2,5-dimethylpyrazol-3-amine
CID 171472064
N-(2,6-difluoro-4-methoxyphenyl)-2,5-dimethyl-N-(2-nitro-4-prop-2-enoxyphenyl)pyrazol-3-amine
CID 171472071
1-[2-(2-Fluorophenoxy)ethyl]-3,5-dimethyl-4-nitropyrazole
CID 16390262
N-[2-(2-fluorophenoxy)ethyl]-N,1,3-trimethyl-4-nitropyrazol-5-amine
CID 47037667
1-[(1,3-Dimethyl-4-nitropyrazol-5-yl)amino]-3-(4-fluorophenoxy)propan-2-ol
CID 47072411
N-[[2-(difluoromethoxy)phenyl]methyl]-1,3-dimethyl-4-nitropyrazol-5-amine
CID 53509920
N-[(4-ethoxy-3-fluorophenyl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine
CID 53624836
N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1,3-dimethyl-4-nitropyrazol-5-amine
CID 56818722
1-(3,4-Difluorophenoxy)-3-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]propan-2-ol
CID 60260484
1-[(1,3-Dimethyl-4-nitropyrazol-5-yl)-methylamino]-3-[2-(trifluoromethyl)phenoxy]propan-2-ol
CID 60315080
1-[3-(4-Fluorophenoxy)propyl]-3,5-dimethyl-4-nitropyrazole
CID 60482786
N-(4-butoxy-2-nitrophenyl)-N'-(4-diazonio-1,3-dimethylpyrazol-5-yl)carbamimidate
CID 78073670

Frequently Asked Questions

What is the IUPAC name of N,1,3-trimethyl-4-nitro-N-(3-phenoxypropyl)pyrazol-5-amine?
The IUPAC name of N,1,3-trimethyl-4-nitro-N-(3-phenoxypropyl)pyrazol-5-amine (CID 60503568) is N,1,3-trimethyl-4-nitro-N-(3-phenoxypropyl)pyrazol-5-amine.
What is the SMILES notation for N,1,3-trimethyl-4-nitro-N-(3-phenoxypropyl)pyrazol-5-amine?
The canonical SMILES for N,1,3-trimethyl-4-nitro-N-(3-phenoxypropyl)pyrazol-5-amine is Cc1nn(C)c(N(C)CCCOc2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of N,1,3-trimethyl-4-nitro-N-(3-phenoxypropyl)pyrazol-5-amine?
The InChIKey is GNEFIWQSQNKWFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O3/c1-12-14(19(20)21)15(18(3)16-12)17(2)10-7-11-22-13-8-5-4-6-9-13/h4-6,8-9H,7,10-11H2,1-3H3.
What are the key properties of N,1,3-trimethyl-4-nitro-N-(3-phenoxypropyl)pyrazol-5-amine?
N,1,3-trimethyl-4-nitro-N-(3-phenoxypropyl)pyrazol-5-amine has a molecular weight of 304.35 g/mol, XLogP of 2.54, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,1,3-trimethyl-4-nitro-N-(3-phenoxypropyl)pyrazol-5-amine is sourced from PubChem (CID 60503568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).