[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(4-nitrophenyl)methanone

C19H19N7O3 — CID 122344980

IUPAC[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(4-nitrophenyl)methanone
SMILESCc1ccn(-c2cc(N3CCN(C(=O)c4ccc([N+](=O)[O-])cc4)CC3)ncn2)n1
InChIInChI=1S/C19H19N7O3/c1-14-6-7-25(22-14)18-12-17(20-13-21-18)23-8-10-24(11-9-23)19(27)15-2-4-16(5-3-15)26(28)29/h2-7,12-13H,8-11H2,1H3
InChIKeyXAIFRNBQBHZEHA-UHFFFAOYSA-N
MW393.41 g/mol
LogP1.84
Rot. Bonds4

About [4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(4-nitrophenyl)methanone

[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(4-nitrophenyl)methanone (PubChem CID 122344980) has the molecular formula C19H19N7O3 and a molecular weight of 393.41 g/mol. Its IUPAC name is [4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(4-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(4-nitrophenyl)methanone
PubChem CID122344980
Molecular FormulaC19H19N7O3
Molecular Weight393.41 g/mol
Exact Mass393.15
IUPAC Name[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(4-nitrophenyl)methanone
SMILESCc1ccn(-c2cc(N3CCN(C(=O)c4ccc([N+](=O)[O-])cc4)CC3)ncn2)n1
InChIInChI=1S/C19H19N7O3/c1-14-6-7-25(22-14)18-12-17(20-13-21-18)23-8-10-24(11-9-23)19(27)15-2-4-16(5-3-15)26(28)29/h2-7,12-13H,8-11H2,1H3
InChIKeyXAIFRNBQBHZEHA-UHFFFAOYSA-N
XLogP1.84
TPSA110.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-chlorophenyl)-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 56923029
[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(4-nitrophenyl)methanone
CID 122345636
2,1,3-benzothiadiazol-5-yl-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122344734
1,3-benzodioxol-5-yl-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 70703906
(3-bromophenyl)-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122344973
3-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazine-1-carbonyl]benzonitrile
CID 122344795
(6-ethoxy-3-pyridinyl)-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122344873
(2-methylphenyl)-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 70704010
2,2-dimethyl-1-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 70704009
(2-fluorophenyl)-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 70703320
[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(1,2-oxazol-5-yl)methanone
CID 122344738
1-benzothiophen-2-yl-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122344823

Frequently Asked Questions

What is the IUPAC name of [4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(4-nitrophenyl)methanone?
The IUPAC name of [4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(4-nitrophenyl)methanone (CID 122344980) is [4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(4-nitrophenyl)methanone.
What is the SMILES notation for [4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(4-nitrophenyl)methanone?
The canonical SMILES for [4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(4-nitrophenyl)methanone is Cc1ccn(-c2cc(N3CCN(C(=O)c4ccc([N+](=O)[O-])cc4)CC3)ncn2)n1.
What is the InChIKey of [4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(4-nitrophenyl)methanone?
The InChIKey is XAIFRNBQBHZEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N7O3/c1-14-6-7-25(22-14)18-12-17(20-13-21-18)23-8-10-24(11-9-23)19(27)15-2-4-16(5-3-15)26(28)29/h2-7,12-13H,8-11H2,1H3.
What are the key properties of [4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(4-nitrophenyl)methanone?
[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(4-nitrophenyl)methanone has a molecular weight of 393.41 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(4-nitrophenyl)methanone is sourced from PubChem (CID 122344980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).