(1-methyl-4H-chromeno[3,4-d]pyrazol-3-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone

C22H21N5O4 — CID 46271886

IUPAC(1-methyl-4H-chromeno[3,4-d]pyrazol-3-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
SMILESCn1nc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c2c1-c1ccccc1OC2
InChIInChI=1S/C22H21N5O4/c1-24-21-17-4-2-3-5-19(17)31-14-18(21)20(23-24)22(28)26-12-10-25(11-13-26)15-6-8-16(9-7-15)27(29)30/h2-9H,10-14H2,1H3
InChIKeyDUCXYIBIEASMSM-UHFFFAOYSA-N
MW419.44 g/mol
LogP2.85
Rot. Bonds3

About (1-methyl-4H-chromeno[3,4-d]pyrazol-3-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone

(1-methyl-4H-chromeno[3,4-d]pyrazol-3-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone (PubChem CID 46271886) has the molecular formula C22H21N5O4 and a molecular weight of 419.44 g/mol. Its IUPAC name is (1-methyl-4H-chromeno[3,4-d]pyrazol-3-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(1-methyl-4H-chromeno[3,4-d]pyrazol-3-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
PubChem CID46271886
Molecular FormulaC22H21N5O4
Molecular Weight419.44 g/mol
Exact Mass419.16
IUPAC Name(1-methyl-4H-chromeno[3,4-d]pyrazol-3-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
SMILESCn1nc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c2c1-c1ccccc1OC2
InChIInChI=1S/C22H21N5O4/c1-24-21-17-4-2-3-5-19(17)31-14-18(21)20(23-24)22(28)26-12-10-25(11-13-26)15-6-8-16(9-7-15)27(29)30/h2-9H,10-14H2,1H3
InChIKeyDUCXYIBIEASMSM-UHFFFAOYSA-N
XLogP2.85
TPSA93.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-(3-chlorophenyl)piperazin-1-yl]-(1-methyl-4H-chromeno[3,4-d]pyrazol-3-yl)methanone
CID 22516820
1-[4-[4-(1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carbonyl)piperazin-1-yl]phenyl]ethanone
CID 22517112
(2-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3113445
2-ethyl-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]phthalazin-1-one
CID 7921160
1-[4-(4-nitrophenyl)piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethane-1,2-dione
CID 134015977
N-ethyl-N-(2-ethylphenyl)-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 22516984
(4-tert-butylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 2866141
(4-methylpiperazin-1-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 58993930
(3-methyl-2-nitrophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 4180736
N,N-diethyl-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 2988792
[4-(4-methoxyphenyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 806461
(2,6-dimethoxyphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3777352

Frequently Asked Questions

What is the IUPAC name of (1-methyl-4H-chromeno[3,4-d]pyrazol-3-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The IUPAC name of (1-methyl-4H-chromeno[3,4-d]pyrazol-3-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone (CID 46271886) is (1-methyl-4H-chromeno[3,4-d]pyrazol-3-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (1-methyl-4H-chromeno[3,4-d]pyrazol-3-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The canonical SMILES for (1-methyl-4H-chromeno[3,4-d]pyrazol-3-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone is Cn1nc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c2c1-c1ccccc1OC2.
What is the InChIKey of (1-methyl-4H-chromeno[3,4-d]pyrazol-3-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The InChIKey is DUCXYIBIEASMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O4/c1-24-21-17-4-2-3-5-19(17)31-14-18(21)20(23-24)22(28)26-12-10-25(11-13-26)15-6-8-16(9-7-15)27(29)30/h2-9H,10-14H2,1H3.
What are the key properties of (1-methyl-4H-chromeno[3,4-d]pyrazol-3-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
(1-methyl-4H-chromeno[3,4-d]pyrazol-3-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone has a molecular weight of 419.44 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-4H-chromeno[3,4-d]pyrazol-3-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 46271886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).