[1-(1-adamantyl)-4-nitropyrazol-3-yl]-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone

C25H29Cl2N5O3 — CID 19279327

IUPAC[1-(1-adamantyl)-4-nitropyrazol-3-yl]-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone
SMILESO=C(c1nn(C23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-])N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C25H29Cl2N5O3/c26-20-2-1-16(10-21(20)27)14-29-3-5-30(6-4-29)24(33)23-22(32(34)35)15-31(28-23)25-11-17-7-18(12-25)9-19(8-17)13-25/h1-2,10,15,17-19H,3-9,11-14H2
InChIKeyDUXGUOPVJIXZMS-UHFFFAOYSA-N
MW518.45 g/mol
LogP4.98
Rot. Bonds5

About [1-(1-adamantyl)-4-nitropyrazol-3-yl]-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone

[1-(1-adamantyl)-4-nitropyrazol-3-yl]-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone (PubChem CID 19279327) has the molecular formula C25H29Cl2N5O3 and a molecular weight of 518.45 g/mol. Its IUPAC name is [1-(1-adamantyl)-4-nitropyrazol-3-yl]-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(1-adamantyl)-4-nitropyrazol-3-yl]-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone
PubChem CID19279327
Molecular FormulaC25H29Cl2N5O3
Molecular Weight518.45 g/mol
Exact Mass517.16
IUPAC Name[1-(1-adamantyl)-4-nitropyrazol-3-yl]-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone
SMILESO=C(c1nn(C23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-])N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C25H29Cl2N5O3/c26-20-2-1-16(10-21(20)27)14-29-3-5-30(6-4-29)24(33)23-22(32(34)35)15-31(28-23)25-11-17-7-18(12-25)9-19(8-17)13-25/h1-2,10,15,17-19H,3-9,11-14H2
InChIKeyDUXGUOPVJIXZMS-UHFFFAOYSA-N
XLogP4.98
TPSA84.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.45
LogP ≤ 54.98
H-Bond Donors ≤ 50
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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Related Compounds

1-(1-adamantyl)-N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-nitropyrazole-3-carboxamide
CID 19265951
[1-(1-adamantyl)-4-nitropyrazol-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone
CID 46248882
1-(1-adamantyl)-N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-nitropyrazole-3-carboxamide
CID 19265990
(4-chloro-5-nitro-1H-pyrazol-3-yl)-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 135747983
1-(1-adamantyl)-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-nitropyrazole-3-carboxamide
CID 19263547
[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-(5-nitro-1H-pyrazol-3-yl)methanone
CID 135748007
[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(1-methyl-4-nitropyrazol-3-yl)methanone
CID 19279160
(1-ethyl-4-nitropyrazol-3-yl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19279283
1-(1-adamantyl)-N-(2-methylpropyl)-4-nitropyrazole-3-carboxamide
CID 19265878
(4-bromo-1-ethylpyrazol-3-yl)-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19279446
[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[4-[(4-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone
CID 19494953
(1-ethyl-4-nitropyrazol-3-yl)-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 19297312

Frequently Asked Questions

What is the IUPAC name of [1-(1-adamantyl)-4-nitropyrazol-3-yl]-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of [1-(1-adamantyl)-4-nitropyrazol-3-yl]-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone (CID 19279327) is [1-(1-adamantyl)-4-nitropyrazol-3-yl]-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [1-(1-adamantyl)-4-nitropyrazol-3-yl]-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for [1-(1-adamantyl)-4-nitropyrazol-3-yl]-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone is O=C(c1nn(C23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-])N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of [1-(1-adamantyl)-4-nitropyrazol-3-yl]-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is DUXGUOPVJIXZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29Cl2N5O3/c26-20-2-1-16(10-21(20)27)14-29-3-5-30(6-4-29)24(33)23-22(32(34)35)15-31(28-23)25-11-17-7-18(12-25)9-19(8-17)13-25/h1-2,10,15,17-19H,3-9,11-14H2.
What are the key properties of [1-(1-adamantyl)-4-nitropyrazol-3-yl]-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone?
[1-(1-adamantyl)-4-nitropyrazol-3-yl]-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 518.45 g/mol, XLogP of 4.98, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1-adamantyl)-4-nitropyrazol-3-yl]-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 19279327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).