1-[(5-nitropyrazol-1-yl)methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane

C15H17F3N6O2 — CID 87008630

IUPAC1-[(5-nitropyrazol-1-yl)methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane
SMILESO=[N+]([O-])c1ccnn1CN1CCCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C15H17F3N6O2/c16-15(17,18)12-2-3-13(19-10-12)22-7-1-6-21(8-9-22)11-23-14(24(25)26)4-5-20-23/h2-5,10H,1,6-9,11H2
InChIKeyUVAACXQUCNQTDE-UHFFFAOYSA-N
MW370.34 g/mol
LogP2.37
Rot. Bonds4

About 1-[(5-nitropyrazol-1-yl)methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane

1-[(5-nitropyrazol-1-yl)methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane (PubChem CID 87008630) has the molecular formula C15H17F3N6O2 and a molecular weight of 370.34 g/mol. Its IUPAC name is 1-[(5-nitropyrazol-1-yl)methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(5-nitropyrazol-1-yl)methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane
PubChem CID87008630
Molecular FormulaC15H17F3N6O2
Molecular Weight370.34 g/mol
Exact Mass370.14
IUPAC Name1-[(5-nitropyrazol-1-yl)methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane
SMILESO=[N+]([O-])c1ccnn1CN1CCCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C15H17F3N6O2/c16-15(17,18)12-2-3-13(19-10-12)22-7-1-6-21(8-9-22)11-23-14(24(25)26)4-5-20-23/h2-5,10H,1,6-9,11H2
InChIKeyUVAACXQUCNQTDE-UHFFFAOYSA-N
XLogP2.37
TPSA80.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.34
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[(5-nitropyrazol-1-yl)methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-nitrophenyl)sulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane
CID 26532044
1-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]indole-2,3-dione
CID 27390427
N-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetamide
CID 51561809
N,N-di(propan-2-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetamide
CID 55412772
2-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]phthalazin-1-one
CID 17430873
5-(2-chlorophenyl)-4-methyl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,2,4-triazole-3-thione
CID 27390625
N-prop-2-enyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetamide
CID 26652997
1-[3-(benzenesulfonyl)propyl]-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane
CID 55826774
1-(azepan-1-ylsulfonyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane
CID 24592288
3-piperidin-1-yl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyridazine
CID 165433334
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(5-nitro-2-pyridinyl)-1,4-diazepane
CID 26448463
5,6-dimethyl-3-oxo-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]pyridazine-4-carbonitrile
CID 9240078

Frequently Asked Questions

What is the IUPAC name of 1-[(5-nitropyrazol-1-yl)methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane?
The IUPAC name of 1-[(5-nitropyrazol-1-yl)methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane (CID 87008630) is 1-[(5-nitropyrazol-1-yl)methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane.
What is the SMILES notation for 1-[(5-nitropyrazol-1-yl)methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane?
The canonical SMILES for 1-[(5-nitropyrazol-1-yl)methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane is O=[N+]([O-])c1ccnn1CN1CCCN(c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of 1-[(5-nitropyrazol-1-yl)methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane?
The InChIKey is UVAACXQUCNQTDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N6O2/c16-15(17,18)12-2-3-13(19-10-12)22-7-1-6-21(8-9-22)11-23-14(24(25)26)4-5-20-23/h2-5,10H,1,6-9,11H2.
What are the key properties of 1-[(5-nitropyrazol-1-yl)methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane?
1-[(5-nitropyrazol-1-yl)methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane has a molecular weight of 370.34 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-nitropyrazol-1-yl)methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane is sourced from PubChem (CID 87008630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).