[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone

C23H26N6O3 — CID 19572747

IUPAC[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
SMILESCc1nn(Cc2ccc(C(=O)N3CCN(Cc4cccnc4)CC3)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C23H26N6O3/c1-17-22(29(31)32)18(2)28(25-17)16-19-5-7-21(8-6-19)23(30)27-12-10-26(11-13-27)15-20-4-3-9-24-14-20/h3-9,14H,10-13,15-16H2,1-2H3
InChIKeyOWQQDHWEFXWHAL-UHFFFAOYSA-N
MW434.50 g/mol
LogP2.81
Rot. Bonds6

About [4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone

[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone (PubChem CID 19572747) has the molecular formula C23H26N6O3 and a molecular weight of 434.50 g/mol. Its IUPAC name is [4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
PubChem CID19572747
Molecular FormulaC23H26N6O3
Molecular Weight434.50 g/mol
Exact Mass434.21
IUPAC Name[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
SMILESCc1nn(Cc2ccc(C(=O)N3CCN(Cc4cccnc4)CC3)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C23H26N6O3/c1-17-22(29(31)32)18(2)28(25-17)16-19-5-7-21(8-6-19)23(30)27-12-10-26(11-13-27)15-20-4-3-9-24-14-20/h3-9,14H,10-13,15-16H2,1-2H3
InChIKeyOWQQDHWEFXWHAL-UHFFFAOYSA-N
XLogP2.81
TPSA97.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 52.81
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'}

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Related Compounds

2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
CID 19572614
[4-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 39566627
[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]methanone
CID 19294925
[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 9269248
2-[4-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 31428172
[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]methanone
CID 19294876
1-[2-[4-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 55825758
[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19325650
[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19333956
[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19333737
[4-(methylsulfanylmethyl)phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 86915311
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]methanone
CID 9225577

Frequently Asked Questions

What is the IUPAC name of [4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone?
The IUPAC name of [4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone (CID 19572747) is [4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone?
The canonical SMILES for [4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone is Cc1nn(Cc2ccc(C(=O)N3CCN(Cc4cccnc4)CC3)cc2)c(C)c1[N+](=O)[O-].
What is the InChIKey of [4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone?
The InChIKey is OWQQDHWEFXWHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O3/c1-17-22(29(31)32)18(2)28(25-17)16-19-5-7-21(8-6-19)23(30)27-12-10-26(11-13-27)15-20-4-3-9-24-14-20/h3-9,14H,10-13,15-16H2,1-2H3.
What are the key properties of [4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone?
[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone has a molecular weight of 434.50 g/mol, XLogP of 2.81, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 19572747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).