[3-[(6,6-dimethyl-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)amino]piperidin-1-yl]-(4-nitrophenyl)methanone

C19H24N6O3 — CID 140963657

IUPAC[3-[(6,6-dimethyl-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)amino]piperidin-1-yl]-(4-nitrophenyl)methanone
SMILESCC1(C)NCc2c(NC3CCCN(C(=O)c4ccc([N+](=O)[O-])cc4)C3)n[nH]c21
InChIInChI=1S/C19H24N6O3/c1-19(2)16-15(10-20-19)17(23-22-16)21-13-4-3-9-24(11-13)18(26)12-5-7-14(8-6-12)25(27)28/h5-8,13,20H,3-4,9-11H2,1-2H3,(H2,21,22,23)
InChIKeyYWKCAJKOUXZGHW-UHFFFAOYSA-N
MW384.44 g/mol
LogP2.37
Rot. Bonds4

About [3-[(6,6-dimethyl-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)amino]piperidin-1-yl]-(4-nitrophenyl)methanone

[3-[(6,6-dimethyl-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)amino]piperidin-1-yl]-(4-nitrophenyl)methanone (PubChem CID 140963657) has the molecular formula C19H24N6O3 and a molecular weight of 384.44 g/mol. Its IUPAC name is [3-[(6,6-dimethyl-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)amino]piperidin-1-yl]-(4-nitrophenyl)methanone.

Molecular Properties

Compound Name[3-[(6,6-dimethyl-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)amino]piperidin-1-yl]-(4-nitrophenyl)methanone
PubChem CID140963657
Molecular FormulaC19H24N6O3
Molecular Weight384.44 g/mol
Exact Mass384.19
IUPAC Name[3-[(6,6-dimethyl-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)amino]piperidin-1-yl]-(4-nitrophenyl)methanone
SMILESCC1(C)NCc2c(NC3CCCN(C(=O)c4ccc([N+](=O)[O-])cc4)C3)n[nH]c21
InChIInChI=1S/C19H24N6O3/c1-19(2)16-15(10-20-19)17(23-22-16)21-13-4-3-9-24(11-13)18(26)12-5-7-14(8-6-12)25(27)28/h5-8,13,20H,3-4,9-11H2,1-2H3,(H2,21,22,23)
InChIKeyYWKCAJKOUXZGHW-UHFFFAOYSA-N
XLogP2.37
TPSA116.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 52.37
H-Bond Donors ≤ 53
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

[(3S)-3-methylpiperidin-1-yl]-(4-nitrophenyl)methanone
CID 40543994
[4-(4-nitrobenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 3092238
(4-nitrophenyl)-[3-[[5-(pyrimidin-5-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone
CID 137358415
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-nitrophenyl)methanone
CID 9295736
benzyl 5-[[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl]-6,6-dimethyl-3-[[1-(4-nitrobenzoyl)piperidin-3-yl]amino]-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate
CID 121438526
[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-(4-nitrophenyl)methanone
CID 139379861
methyl 3-(2-cyano-4-nitroanilino)piperidine-1-carboxylate
CID 133275695
(4-fluorophenyl)-[3-(methylamino)piperidin-1-yl]methanone
CID 62535610
(3-bromopyrrolidin-1-yl)-(4-nitrophenyl)methanone
CID 80678087
N-methyl-1-[(3R)-1-(4-nitrobenzoyl)piperidin-3-yl]pyrazole-3-carboxamide
CID 100623858
[3-(methylamino)piperidin-1-yl]-(2-methyl-5-nitrophenyl)methanone
CID 62534652
(4-fluorophenyl)-[(3S)-3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 172646152

Frequently Asked Questions

What is the IUPAC name of [3-[(6,6-dimethyl-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)amino]piperidin-1-yl]-(4-nitrophenyl)methanone?
The IUPAC name of [3-[(6,6-dimethyl-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)amino]piperidin-1-yl]-(4-nitrophenyl)methanone (CID 140963657) is [3-[(6,6-dimethyl-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)amino]piperidin-1-yl]-(4-nitrophenyl)methanone.
What is the SMILES notation for [3-[(6,6-dimethyl-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)amino]piperidin-1-yl]-(4-nitrophenyl)methanone?
The canonical SMILES for [3-[(6,6-dimethyl-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)amino]piperidin-1-yl]-(4-nitrophenyl)methanone is CC1(C)NCc2c(NC3CCCN(C(=O)c4ccc([N+](=O)[O-])cc4)C3)n[nH]c21.
What is the InChIKey of [3-[(6,6-dimethyl-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)amino]piperidin-1-yl]-(4-nitrophenyl)methanone?
The InChIKey is YWKCAJKOUXZGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O3/c1-19(2)16-15(10-20-19)17(23-22-16)21-13-4-3-9-24(11-13)18(26)12-5-7-14(8-6-12)25(27)28/h5-8,13,20H,3-4,9-11H2,1-2H3,(H2,21,22,23).
What are the key properties of [3-[(6,6-dimethyl-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)amino]piperidin-1-yl]-(4-nitrophenyl)methanone?
[3-[(6,6-dimethyl-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)amino]piperidin-1-yl]-(4-nitrophenyl)methanone has a molecular weight of 384.44 g/mol, XLogP of 2.37, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(6,6-dimethyl-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)amino]piperidin-1-yl]-(4-nitrophenyl)methanone is sourced from PubChem (CID 140963657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).