1,3-dimethyl-4-nitro-N-[1-(1-phenyltriazol-4-yl)ethyl]pyrazol-5-amine

C15H17N7O2 — CID 133365455

IUPAC1,3-dimethyl-4-nitro-N-[1-(1-phenyltriazol-4-yl)ethyl]pyrazol-5-amine
SMILESCc1nn(C)c(NC(C)c2cn(-c3ccccc3)nn2)c1[N+](=O)[O-]
InChIInChI=1S/C15H17N7O2/c1-10(16-15-14(22(23)24)11(2)18-20(15)3)13-9-21(19-17-13)12-7-5-4-6-8-12/h4-10,16H,1-3H3
InChIKeyXMKPFMHSHCVJHI-UHFFFAOYSA-N
MW327.35 g/mol
LogP2.39
Rot. Bonds5

About 1,3-dimethyl-4-nitro-N-[1-(1-phenyltriazol-4-yl)ethyl]pyrazol-5-amine

1,3-dimethyl-4-nitro-N-[1-(1-phenyltriazol-4-yl)ethyl]pyrazol-5-amine (PubChem CID 133365455) has the molecular formula C15H17N7O2 and a molecular weight of 327.35 g/mol. Its IUPAC name is 1,3-dimethyl-4-nitro-N-[1-(1-phenyltriazol-4-yl)ethyl]pyrazol-5-amine.

Molecular Properties

Compound Name1,3-dimethyl-4-nitro-N-[1-(1-phenyltriazol-4-yl)ethyl]pyrazol-5-amine
PubChem CID133365455
Molecular FormulaC15H17N7O2
Molecular Weight327.35 g/mol
Exact Mass327.14
IUPAC Name1,3-dimethyl-4-nitro-N-[1-(1-phenyltriazol-4-yl)ethyl]pyrazol-5-amine
SMILESCc1nn(C)c(NC(C)c2cn(-c3ccccc3)nn2)c1[N+](=O)[O-]
InChIInChI=1S/C15H17N7O2/c1-10(16-15-14(22(23)24)11(2)18-20(15)3)13-9-21(19-17-13)12-7-5-4-6-8-12/h4-10,16H,1-3H3
InChIKeyXMKPFMHSHCVJHI-UHFFFAOYSA-N
XLogP2.39
TPSA103.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.35
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-methyl-5-nitro-N-[1-(1-phenyltriazol-4-yl)ethyl]pyridin-2-amine
CID 133365275
N-(1,3-dimethyl-4-nitropyrazol-5-yl)-N'-(1-phenyltetrazol-5-yl)ethane-1,2-diamine
CID 75379724
N-methyl-3-nitro-4-[1-(1-phenyltriazol-4-yl)ethylamino]benzamide
CID 133365406
2-nitro-N-[1-(1-phenyltriazol-4-yl)ethyl]-4-(trifluoromethylsulfonyl)aniline
CID 133365419
1-N'-(1,3-dimethyl-4-nitropyrazol-5-yl)ethane-1,1-diamine
CID 139771367
N-[1-(3,4-difluorophenyl)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine
CID 47037655
N-[1-(1-phenyltriazol-4-yl)ethyl]-4-(trifluoromethylsulfonyl)aniline
CID 133365534
N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine
CID 78961641
N-but-3-yn-2-yl-1,3-dimethyl-4-nitropyrazol-5-amine
CID 114382971
2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-3-methylbutanamide
CID 106346089
5-bromo-4-methyl-N-[1-(1-phenyltriazol-4-yl)ethyl]pyridin-2-amine
CID 133404438
N-[(S)-(4-fluorophenyl)-pyridin-2-ylmethyl]-1,3-dimethyl-4-nitropyrazol-5-amine
CID 97213858

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-4-nitro-N-[1-(1-phenyltriazol-4-yl)ethyl]pyrazol-5-amine?
The IUPAC name of 1,3-dimethyl-4-nitro-N-[1-(1-phenyltriazol-4-yl)ethyl]pyrazol-5-amine (CID 133365455) is 1,3-dimethyl-4-nitro-N-[1-(1-phenyltriazol-4-yl)ethyl]pyrazol-5-amine.
What is the SMILES notation for 1,3-dimethyl-4-nitro-N-[1-(1-phenyltriazol-4-yl)ethyl]pyrazol-5-amine?
The canonical SMILES for 1,3-dimethyl-4-nitro-N-[1-(1-phenyltriazol-4-yl)ethyl]pyrazol-5-amine is Cc1nn(C)c(NC(C)c2cn(-c3ccccc3)nn2)c1[N+](=O)[O-].
What is the InChIKey of 1,3-dimethyl-4-nitro-N-[1-(1-phenyltriazol-4-yl)ethyl]pyrazol-5-amine?
The InChIKey is XMKPFMHSHCVJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N7O2/c1-10(16-15-14(22(23)24)11(2)18-20(15)3)13-9-21(19-17-13)12-7-5-4-6-8-12/h4-10,16H,1-3H3.
What are the key properties of 1,3-dimethyl-4-nitro-N-[1-(1-phenyltriazol-4-yl)ethyl]pyrazol-5-amine?
1,3-dimethyl-4-nitro-N-[1-(1-phenyltriazol-4-yl)ethyl]pyrazol-5-amine has a molecular weight of 327.35 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-4-nitro-N-[1-(1-phenyltriazol-4-yl)ethyl]pyrazol-5-amine is sourced from PubChem (CID 133365455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).