1-[1-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]pyrrolidin-3-yl]piperazine;hydrochloride

C19H27ClN6O2 — CID 120967804

IUPAC1-[1-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]pyrrolidin-3-yl]piperazine;hydrochloride
SMILESCl.Cn1cc(CN2CCC(N3CCNCC3)C2)c(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C19H26N6O2.ClH/c1-22-12-16(19(21-22)15-2-4-17(5-3-15)25(26)27)13-23-9-6-18(14-23)24-10-7-20-8-11-24;/h2-5,12,18,20H,6-11,13-14H2,1H3;1H
InChIKeyOWSCAPBJSYCCHQ-UHFFFAOYSA-N
MW406.92 g/mol
LogP1.90
Rot. Bonds5

About 1-[1-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]pyrrolidin-3-yl]piperazine;hydrochloride

1-[1-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]pyrrolidin-3-yl]piperazine;hydrochloride (PubChem CID 120967804) has the molecular formula C19H27ClN6O2 and a molecular weight of 406.92 g/mol. Its IUPAC name is 1-[1-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]pyrrolidin-3-yl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[1-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]pyrrolidin-3-yl]piperazine;hydrochloride
PubChem CID120967804
Molecular FormulaC19H27ClN6O2
Molecular Weight406.92 g/mol
Exact Mass406.19
IUPAC Name1-[1-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]pyrrolidin-3-yl]piperazine;hydrochloride
SMILESCl.Cn1cc(CN2CCC(N3CCNCC3)C2)c(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C19H26N6O2.ClH/c1-22-12-16(19(21-22)15-2-4-17(5-3-15)25(26)27)13-23-9-6-18(14-23)24-10-7-20-8-11-24;/h2-5,12,18,20H,6-11,13-14H2,1H3;1H
InChIKeyOWSCAPBJSYCCHQ-UHFFFAOYSA-N
XLogP1.90
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.92
LogP ≤ 51.90
H-Bond Donors ≤ 51
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'}

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Related Compounds

[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120995584
3,3-dimethyl-1-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]piperidin-4-amine
CID 120782169
1-methyl-3-phenyl-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]pyrazole
CID 74235992
2-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]-2,7-diazaspiro[4.4]nonane
CID 120907960
1-[1-[(3-nitro-4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]piperazine;hydrochloride
CID 120967908
1-[1-[[2-(difluoromethoxy)-5-nitrophenyl]methyl]pyrrolidin-3-yl]piperazine
CID 120967839
1-[1-[(3-chloro-4-nitrophenyl)methyl]pyrrolidin-3-yl]piperazine
CID 120968007
1-[1-[(4-methyl-3-nitrophenyl)methyl]pyrrolidin-3-yl]piperazine
CID 120968332
1-methyl-3-(4-nitrophenyl)-N-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride
CID 119386681
1,4-diazepan-1-yl-[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methanone
CID 119415023
[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]methanone
CID 86958410
2-methyl-2-(4-nitrophenyl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one;hydrochloride
CID 120995254

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]pyrrolidin-3-yl]piperazine;hydrochloride?
The IUPAC name of 1-[1-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]pyrrolidin-3-yl]piperazine;hydrochloride (CID 120967804) is 1-[1-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]pyrrolidin-3-yl]piperazine;hydrochloride.
What is the SMILES notation for 1-[1-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]pyrrolidin-3-yl]piperazine;hydrochloride?
The canonical SMILES for 1-[1-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]pyrrolidin-3-yl]piperazine;hydrochloride is Cl.Cn1cc(CN2CCC(N3CCNCC3)C2)c(-c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 1-[1-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]pyrrolidin-3-yl]piperazine;hydrochloride?
The InChIKey is OWSCAPBJSYCCHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O2.ClH/c1-22-12-16(19(21-22)15-2-4-17(5-3-15)25(26)27)13-23-9-6-18(14-23)24-10-7-20-8-11-24;/h2-5,12,18,20H,6-11,13-14H2,1H3;1H.
What are the key properties of 1-[1-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]pyrrolidin-3-yl]piperazine;hydrochloride?
1-[1-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]pyrrolidin-3-yl]piperazine;hydrochloride has a molecular weight of 406.92 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]pyrrolidin-3-yl]piperazine;hydrochloride is sourced from PubChem (CID 120967804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).