3-amino-1-decyl-5-(2-nitrophenyl)pyrazole-4-carboxamide

C20H29N5O3 — CID 71513835

IUPAC3-amino-1-decyl-5-(2-nitrophenyl)pyrazole-4-carboxamide
SMILESCCCCCCCCCCn1nc(N)c(C(N)=O)c1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H29N5O3/c1-2-3-4-5-6-7-8-11-14-24-18(17(20(22)26)19(21)23-24)15-12-9-10-13-16(15)25(27)28/h9-10,12-13H,2-8,11,14H2,1H3,(H2,21,23)(H2,22,26)
InChIKeyUMCWTMWGJITDDO-UHFFFAOYSA-N
MW387.48 g/mol
LogP4.28
Rot. Bonds12

About 3-amino-1-decyl-5-(2-nitrophenyl)pyrazole-4-carboxamide

3-amino-1-decyl-5-(2-nitrophenyl)pyrazole-4-carboxamide (PubChem CID 71513835) has the molecular formula C20H29N5O3 and a molecular weight of 387.48 g/mol. Its IUPAC name is 3-amino-1-decyl-5-(2-nitrophenyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-amino-1-decyl-5-(2-nitrophenyl)pyrazole-4-carboxamide
PubChem CID71513835
Molecular FormulaC20H29N5O3
Molecular Weight387.48 g/mol
Exact Mass387.23
IUPAC Name3-amino-1-decyl-5-(2-nitrophenyl)pyrazole-4-carboxamide
SMILESCCCCCCCCCCn1nc(N)c(C(N)=O)c1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H29N5O3/c1-2-3-4-5-6-7-8-11-14-24-18(17(20(22)26)19(21)23-24)15-12-9-10-13-16(15)25(27)28/h9-10,12-13H,2-8,11,14H2,1H3,(H2,21,23)(H2,22,26)
InChIKeyUMCWTMWGJITDDO-UHFFFAOYSA-N
XLogP4.28
TPSA130.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 54.28
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-decyl-5-(2-nitrophenyl)pyrazole-4-carboxamide?
The IUPAC name of 3-amino-1-decyl-5-(2-nitrophenyl)pyrazole-4-carboxamide (CID 71513835) is 3-amino-1-decyl-5-(2-nitrophenyl)pyrazole-4-carboxamide.
What is the SMILES notation for 3-amino-1-decyl-5-(2-nitrophenyl)pyrazole-4-carboxamide?
The canonical SMILES for 3-amino-1-decyl-5-(2-nitrophenyl)pyrazole-4-carboxamide is CCCCCCCCCCn1nc(N)c(C(N)=O)c1-c1ccccc1[N+](=O)[O-].
What is the InChIKey of 3-amino-1-decyl-5-(2-nitrophenyl)pyrazole-4-carboxamide?
The InChIKey is UMCWTMWGJITDDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O3/c1-2-3-4-5-6-7-8-11-14-24-18(17(20(22)26)19(21)23-24)15-12-9-10-13-16(15)25(27)28/h9-10,12-13H,2-8,11,14H2,1H3,(H2,21,23)(H2,22,26).
What are the key properties of 3-amino-1-decyl-5-(2-nitrophenyl)pyrazole-4-carboxamide?
3-amino-1-decyl-5-(2-nitrophenyl)pyrazole-4-carboxamide has a molecular weight of 387.48 g/mol, XLogP of 4.28, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-decyl-5-(2-nitrophenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 71513835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).