[2-(1,3-dimethyl-4-nitropyrazole-5-carbonyl)pyrazolidin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone

C20H21N7O4 — CID 3707275

IUPAC[2-(1,3-dimethyl-4-nitropyrazole-5-carbonyl)pyrazolidin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone
SMILESCc1nn(C)c(C(=O)N2CCCN2C(=O)c2cnn(-c3ccccc3)c2C)c1[N+](=O)[O-]
InChIInChI=1S/C20H21N7O4/c1-13-17(27(30)31)18(23(3)22-13)20(29)25-11-7-10-24(25)19(28)16-12-21-26(14(16)2)15-8-5-4-6-9-15/h4-6,8-9,12H,7,10-11H2,1-3H3
InChIKeyCPTJIPAPKPBOTA-UHFFFAOYSA-N
MW423.43 g/mol
LogP2.03
Rot. Bonds4

About [2-(1,3-dimethyl-4-nitropyrazole-5-carbonyl)pyrazolidin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone

[2-(1,3-dimethyl-4-nitropyrazole-5-carbonyl)pyrazolidin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone (PubChem CID 3707275) has the molecular formula C20H21N7O4 and a molecular weight of 423.43 g/mol. Its IUPAC name is [2-(1,3-dimethyl-4-nitropyrazole-5-carbonyl)pyrazolidin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[2-(1,3-dimethyl-4-nitropyrazole-5-carbonyl)pyrazolidin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone
PubChem CID3707275
Molecular FormulaC20H21N7O4
Molecular Weight423.43 g/mol
Exact Mass423.17
IUPAC Name[2-(1,3-dimethyl-4-nitropyrazole-5-carbonyl)pyrazolidin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone
SMILESCc1nn(C)c(C(=O)N2CCCN2C(=O)c2cnn(-c3ccccc3)c2C)c1[N+](=O)[O-]
InChIInChI=1S/C20H21N7O4/c1-13-17(27(30)31)18(23(3)22-13)20(29)25-11-7-10-24(25)19(28)16-12-21-26(14(16)2)15-8-5-4-6-9-15/h4-6,8-9,12H,7,10-11H2,1-3H3
InChIKeyCPTJIPAPKPBOTA-UHFFFAOYSA-N
XLogP2.03
TPSA119.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.43
LogP ≤ 52.03
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of [2-(1,3-dimethyl-4-nitropyrazole-5-carbonyl)pyrazolidin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone?
The IUPAC name of [2-(1,3-dimethyl-4-nitropyrazole-5-carbonyl)pyrazolidin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone (CID 3707275) is [2-(1,3-dimethyl-4-nitropyrazole-5-carbonyl)pyrazolidin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone.
What is the SMILES notation for [2-(1,3-dimethyl-4-nitropyrazole-5-carbonyl)pyrazolidin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone?
The canonical SMILES for [2-(1,3-dimethyl-4-nitropyrazole-5-carbonyl)pyrazolidin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone is Cc1nn(C)c(C(=O)N2CCCN2C(=O)c2cnn(-c3ccccc3)c2C)c1[N+](=O)[O-].
What is the InChIKey of [2-(1,3-dimethyl-4-nitropyrazole-5-carbonyl)pyrazolidin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone?
The InChIKey is CPTJIPAPKPBOTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O4/c1-13-17(27(30)31)18(23(3)22-13)20(29)25-11-7-10-24(25)19(28)16-12-21-26(14(16)2)15-8-5-4-6-9-15/h4-6,8-9,12H,7,10-11H2,1-3H3.
What are the key properties of [2-(1,3-dimethyl-4-nitropyrazole-5-carbonyl)pyrazolidin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone?
[2-(1,3-dimethyl-4-nitropyrazole-5-carbonyl)pyrazolidin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone has a molecular weight of 423.43 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-dimethyl-4-nitropyrazole-5-carbonyl)pyrazolidin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone is sourced from PubChem (CID 3707275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).