[4-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone

C25H29N5O3 — CID 3757722

IUPAC[4-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
SMILESCc1cc(C)n(-c2cc(N3CCN(C(=O)c4ccc(C(C)C)cc4)CC3)ccc2[N+](=O)[O-])n1
InChIInChI=1S/C25H29N5O3/c1-17(2)20-5-7-21(8-6-20)25(31)28-13-11-27(12-14-28)22-9-10-23(30(32)33)24(16-22)29-19(4)15-18(3)26-29/h5-10,15-17H,11-14H2,1-4H3
InChIKeyNXIJTFTZYXPQMZ-UHFFFAOYSA-N
MW447.54 g/mol
LogP4.48
Rot. Bonds5

About [4-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone

[4-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone (PubChem CID 3757722) has the molecular formula C25H29N5O3 and a molecular weight of 447.54 g/mol. Its IUPAC name is [4-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone.

Molecular Properties

Compound Name[4-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
PubChem CID3757722
Molecular FormulaC25H29N5O3
Molecular Weight447.54 g/mol
Exact Mass447.23
IUPAC Name[4-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
SMILESCc1cc(C)n(-c2cc(N3CCN(C(=O)c4ccc(C(C)C)cc4)CC3)ccc2[N+](=O)[O-])n1
InChIInChI=1S/C25H29N5O3/c1-17(2)20-5-7-21(8-6-20)25(31)28-13-11-27(12-14-28)22-9-10-23(30(32)33)24(16-22)29-19(4)15-18(3)26-29/h5-10,15-17H,11-14H2,1-4H3
InChIKeyNXIJTFTZYXPQMZ-UHFFFAOYSA-N
XLogP4.48
TPSA84.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 54.48
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

[4-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]piperazin-1-yl]-(3-fluorophenyl)methanone
CID 2916485
[4-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 5295805
1-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]azepane
CID 2941674
(4-methylphenyl)-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone
CID 2960842
[4-(2,4-dinitrophenyl)piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 36724266
[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]-(4-propan-2-yloxyphenyl)methanone
CID 2948091
(4-chlorophenyl)-[4-[4-nitro-3-[(4-propan-2-ylphenyl)methylamino]phenyl]piperazin-1-yl]methanone
CID 2888487
[4-[3-(furan-2-ylmethylamino)-4-nitrophenyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 2925419
(3-chloro-4-methylphenyl)-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]methanone
CID 2969436
2-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]-3,4-dihydro-1H-isoquinoline
CID 2905908
(4-methoxyphenyl)-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone
CID 2942927
(4-bromophenyl)-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]methanone
CID 2887650

Frequently Asked Questions

What is the IUPAC name of [4-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone?
The IUPAC name of [4-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone (CID 3757722) is [4-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone.
What is the SMILES notation for [4-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone?
The canonical SMILES for [4-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone is Cc1cc(C)n(-c2cc(N3CCN(C(=O)c4ccc(C(C)C)cc4)CC3)ccc2[N+](=O)[O-])n1.
What is the InChIKey of [4-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone?
The InChIKey is NXIJTFTZYXPQMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3/c1-17(2)20-5-7-21(8-6-20)25(31)28-13-11-27(12-14-28)22-9-10-23(30(32)33)24(16-22)29-19(4)15-18(3)26-29/h5-10,15-17H,11-14H2,1-4H3.
What are the key properties of [4-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone?
[4-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone has a molecular weight of 447.54 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone is sourced from PubChem (CID 3757722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).