1-methyl-4-nitro-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrazol-3-amine

C11H16F3N5O2 — CID 103079716

IUPAC1-methyl-4-nitro-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrazol-3-amine
SMILESCn1cc([N+](=O)[O-])c(NCC2CCN(CC(F)(F)F)C2)n1
InChIInChI=1S/C11H16F3N5O2/c1-17-6-9(19(20)21)10(16-17)15-4-8-2-3-18(5-8)7-11(12,13)14/h6,8H,2-5,7H2,1H3,(H,15,16)
InChIKeyCKYBGROGJCCOJI-UHFFFAOYSA-N
MW307.28 g/mol
LogP1.62
Rot. Bonds5

About 1-methyl-4-nitro-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrazol-3-amine

1-methyl-4-nitro-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrazol-3-amine (PubChem CID 103079716) has the molecular formula C11H16F3N5O2 and a molecular weight of 307.28 g/mol. Its IUPAC name is 1-methyl-4-nitro-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrazol-3-amine.

Molecular Properties

Compound Name1-methyl-4-nitro-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrazol-3-amine
PubChem CID103079716
Molecular FormulaC11H16F3N5O2
Molecular Weight307.28 g/mol
Exact Mass307.13
IUPAC Name1-methyl-4-nitro-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrazol-3-amine
SMILESCn1cc([N+](=O)[O-])c(NCC2CCN(CC(F)(F)F)C2)n1
InChIInChI=1S/C11H16F3N5O2/c1-17-6-9(19(20)21)10(16-17)15-4-8-2-3-18(5-8)7-11(12,13)14/h6,8H,2-5,7H2,1H3,(H,15,16)
InChIKeyCKYBGROGJCCOJI-UHFFFAOYSA-N
XLogP1.62
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.28
LogP ≤ 51.62
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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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-nitro-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrazol-3-amine?
The IUPAC name of 1-methyl-4-nitro-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrazol-3-amine (CID 103079716) is 1-methyl-4-nitro-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrazol-3-amine.
What is the SMILES notation for 1-methyl-4-nitro-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrazol-3-amine?
The canonical SMILES for 1-methyl-4-nitro-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrazol-3-amine is Cn1cc([N+](=O)[O-])c(NCC2CCN(CC(F)(F)F)C2)n1.
What is the InChIKey of 1-methyl-4-nitro-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrazol-3-amine?
The InChIKey is CKYBGROGJCCOJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N5O2/c1-17-6-9(19(20)21)10(16-17)15-4-8-2-3-18(5-8)7-11(12,13)14/h6,8H,2-5,7H2,1H3,(H,15,16).
What are the key properties of 1-methyl-4-nitro-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrazol-3-amine?
1-methyl-4-nitro-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrazol-3-amine has a molecular weight of 307.28 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-nitro-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrazol-3-amine is sourced from PubChem (CID 103079716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).