(1,3-dimethyl-4-nitropyrazol-5-yl)-[4-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]methanone

C18H23N9O3 — CID 35758490

IUPAC(1,3-dimethyl-4-nitropyrazol-5-yl)-[4-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]methanone
SMILESCc1nc(N2CCN(C(=O)c3c([N+](=O)[O-])c(C)nn3C)CC2)c2c(n1)c(C)nn2C
InChIInChI=1S/C18H23N9O3/c1-10-13-15(23(4)21-10)17(20-12(3)19-13)25-6-8-26(9-7-25)18(28)16-14(27(29)30)11(2)22-24(16)5/h6-9H2,1-5H3
InChIKeyBRAJQVZNLLQQMM-UHFFFAOYSA-N
MW413.44 g/mol
LogP0.89
Rot. Bonds3

About (1,3-dimethyl-4-nitropyrazol-5-yl)-[4-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]methanone

(1,3-dimethyl-4-nitropyrazol-5-yl)-[4-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]methanone (PubChem CID 35758490) has the molecular formula C18H23N9O3 and a molecular weight of 413.44 g/mol. Its IUPAC name is (1,3-dimethyl-4-nitropyrazol-5-yl)-[4-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(1,3-dimethyl-4-nitropyrazol-5-yl)-[4-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]methanone
PubChem CID35758490
Molecular FormulaC18H23N9O3
Molecular Weight413.44 g/mol
Exact Mass413.19
IUPAC Name(1,3-dimethyl-4-nitropyrazol-5-yl)-[4-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]methanone
SMILESCc1nc(N2CCN(C(=O)c3c([N+](=O)[O-])c(C)nn3C)CC2)c2c(n1)c(C)nn2C
InChIInChI=1S/C18H23N9O3/c1-10-13-15(23(4)21-10)17(20-12(3)19-13)25-6-8-26(9-7-25)18(28)16-14(27(29)30)11(2)22-24(16)5/h6-9H2,1-5H3
InChIKeyBRAJQVZNLLQQMM-UHFFFAOYSA-N
XLogP0.89
TPSA128.11 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.44
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

(1,3-dimethyl-4-nitropyrazol-5-yl)-piperidin-1-ylmethanone
CID 20549924
1,3,5-trimethyl-7-pyrrolidin-1-ylpyrazolo[4,5-d]pyrimidine
CID 39893215
(E)-3-phenyl-1-[4-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]prop-2-en-1-one
CID 35757512
7-(4-ethylsulfonylpiperazin-1-yl)-1,3,5-trimethylpyrazolo[4,5-d]pyrimidine
CID 35757492
(2,6-dimethylmorpholin-4-yl)-(1,3-dimethyl-4-nitropyrazol-5-yl)methanone
CID 17020381
N-prop-2-enyl-4-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carbothioamide
CID 35758483
N-[4-[4-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]sulfonylphenyl]acetamide
CID 35757472
[4-(1,3-dimethyl-5-propan-2-ylpyrazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-phenylmethanone
CID 35757596
(1,3-dimethyl-4-nitropyrazol-5-yl)-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19479029
(1,3-dimethyl-4-nitropyrazol-5-yl)-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
CID 19479040
7-(4-butylsulfonylpiperazin-1-yl)-1,3,5-trimethylpyrazolo[4,5-d]pyrimidine
CID 35757499
(1,3-dimethyl-4-nitropyrazol-5-yl)-[(2S)-2-methylpiperidin-1-yl]methanone
CID 51389969

Frequently Asked Questions

What is the IUPAC name of (1,3-dimethyl-4-nitropyrazol-5-yl)-[4-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]methanone?
The IUPAC name of (1,3-dimethyl-4-nitropyrazol-5-yl)-[4-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]methanone (CID 35758490) is (1,3-dimethyl-4-nitropyrazol-5-yl)-[4-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (1,3-dimethyl-4-nitropyrazol-5-yl)-[4-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]methanone?
The canonical SMILES for (1,3-dimethyl-4-nitropyrazol-5-yl)-[4-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]methanone is Cc1nc(N2CCN(C(=O)c3c([N+](=O)[O-])c(C)nn3C)CC2)c2c(n1)c(C)nn2C.
What is the InChIKey of (1,3-dimethyl-4-nitropyrazol-5-yl)-[4-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]methanone?
The InChIKey is BRAJQVZNLLQQMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N9O3/c1-10-13-15(23(4)21-10)17(20-12(3)19-13)25-6-8-26(9-7-25)18(28)16-14(27(29)30)11(2)22-24(16)5/h6-9H2,1-5H3.
What are the key properties of (1,3-dimethyl-4-nitropyrazol-5-yl)-[4-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]methanone?
(1,3-dimethyl-4-nitropyrazol-5-yl)-[4-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]methanone has a molecular weight of 413.44 g/mol, XLogP of 0.89, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dimethyl-4-nitropyrazol-5-yl)-[4-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 35758490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).