[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-(5-nitro-1H-pyrazol-3-yl)methanone

C15H15Cl2N5O3 — CID 135748007

IUPAC[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-(5-nitro-1H-pyrazol-3-yl)methanone
SMILESO=C(c1cc([N+](=O)[O-])[nH]n1)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C15H15Cl2N5O3/c16-11-2-1-10(7-12(11)17)9-20-3-5-21(6-4-20)15(23)13-8-14(19-18-13)22(24)25/h1-2,7-8H,3-6,9H2,(H,18,19)
InChIKeyUGCQHMNZWILXRT-UHFFFAOYSA-N
MW384.22 g/mol
LogP2.58
Rot. Bonds4

About [4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-(5-nitro-1H-pyrazol-3-yl)methanone

[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-(5-nitro-1H-pyrazol-3-yl)methanone (PubChem CID 135748007) has the molecular formula C15H15Cl2N5O3 and a molecular weight of 384.22 g/mol. Its IUPAC name is [4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-(5-nitro-1H-pyrazol-3-yl)methanone.

Molecular Properties

Compound Name[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-(5-nitro-1H-pyrazol-3-yl)methanone
PubChem CID135748007
Molecular FormulaC15H15Cl2N5O3
Molecular Weight384.22 g/mol
Exact Mass383.06
IUPAC Name[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-(5-nitro-1H-pyrazol-3-yl)methanone
SMILESO=C(c1cc([N+](=O)[O-])[nH]n1)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C15H15Cl2N5O3/c16-11-2-1-10(7-12(11)17)9-20-3-5-21(6-4-20)15(23)13-8-14(19-18-13)22(24)25/h1-2,7-8H,3-6,9H2,(H,18,19)
InChIKeyUGCQHMNZWILXRT-UHFFFAOYSA-N
XLogP2.58
TPSA95.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.22
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(5-nitro-1H-pyrazol-3-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 135836274
(4-chloro-5-nitro-1H-pyrazol-3-yl)-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 135747983
2-[4-(5-nitro-1H-pyrazole-3-carbonyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 136541689
[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[3-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]methanone
CID 19515115
(2,4-dichlorophenyl)-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19295205
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
CID 19514902
[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[3-(2,4-dichlorophenyl)-1H-pyrazol-5-yl]methanone
CID 19515043
[1-(1-adamantyl)-4-nitropyrazol-3-yl]-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19279327
[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[4-[(4-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone
CID 19494953
1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-2,2,2-trifluoroethanone
CID 19295103
[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[1-methyl-3-(morpholine-4-carbonyl)pyrazol-5-yl]methanone
CID 19615316
1-[(3,4-dichlorophenyl)methyl]-4-[(4-fluorophenyl)methyl]piperazine
CID 22194716

Frequently Asked Questions

What is the IUPAC name of [4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-(5-nitro-1H-pyrazol-3-yl)methanone?
The IUPAC name of [4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-(5-nitro-1H-pyrazol-3-yl)methanone (CID 135748007) is [4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-(5-nitro-1H-pyrazol-3-yl)methanone.
What is the SMILES notation for [4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-(5-nitro-1H-pyrazol-3-yl)methanone?
The canonical SMILES for [4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-(5-nitro-1H-pyrazol-3-yl)methanone is O=C(c1cc([N+](=O)[O-])[nH]n1)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of [4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-(5-nitro-1H-pyrazol-3-yl)methanone?
The InChIKey is UGCQHMNZWILXRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl2N5O3/c16-11-2-1-10(7-12(11)17)9-20-3-5-21(6-4-20)15(23)13-8-14(19-18-13)22(24)25/h1-2,7-8H,3-6,9H2,(H,18,19).
What are the key properties of [4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-(5-nitro-1H-pyrazol-3-yl)methanone?
[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-(5-nitro-1H-pyrazol-3-yl)methanone has a molecular weight of 384.22 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-(5-nitro-1H-pyrazol-3-yl)methanone is sourced from PubChem (CID 135748007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).