(Z)-but-2-enedioic acid;N',N'-dimethyl-N-[4-(1-methylpyrazolo[5,4-b]pyridin-3-yl)phenyl]ethane-1,2-diamine

C21H25N5O4 — CID 14796339

IUPAC(Z)-but-2-enedioic acid;N',N'-dimethyl-N-[4-(1-methylpyrazolo[5,4-b]pyridin-3-yl)phenyl]ethane-1,2-diamine
SMILESCN(C)CCNc1ccc(-c2nn(C)c3ncccc23)cc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C17H21N5.C4H4O4/c1-21(2)12-11-18-14-8-6-13(7-9-14)16-15-5-4-10-19-17(15)22(3)20-16;5-3(6)1-2-4(7)8/h4-10,18H,11-12H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyZLMUWOMRFZWQSK-BTJKTKAUSA-N
MW411.46 g/mol
LogP2.32
Rot. Bonds7

About (Z)-but-2-enedioic acid;N',N'-dimethyl-N-[4-(1-methylpyrazolo[5,4-b]pyridin-3-yl)phenyl]ethane-1,2-diamine

(Z)-but-2-enedioic acid;N',N'-dimethyl-N-[4-(1-methylpyrazolo[5,4-b]pyridin-3-yl)phenyl]ethane-1,2-diamine (PubChem CID 14796339) has the molecular formula C21H25N5O4 and a molecular weight of 411.46 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;N',N'-dimethyl-N-[4-(1-methylpyrazolo[5,4-b]pyridin-3-yl)phenyl]ethane-1,2-diamine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;N',N'-dimethyl-N-[4-(1-methylpyrazolo[5,4-b]pyridin-3-yl)phenyl]ethane-1,2-diamine
PubChem CID14796339
Molecular FormulaC21H25N5O4
Molecular Weight411.46 g/mol
Exact Mass411.19
IUPAC Name(Z)-but-2-enedioic acid;N',N'-dimethyl-N-[4-(1-methylpyrazolo[5,4-b]pyridin-3-yl)phenyl]ethane-1,2-diamine
SMILESCN(C)CCNc1ccc(-c2nn(C)c3ncccc23)cc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C17H21N5.C4H4O4/c1-21(2)12-11-18-14-8-6-13(7-9-14)16-15-5-4-10-19-17(15)22(3)20-16;5-3(6)1-2-4(7)8/h4-10,18H,11-12H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyZLMUWOMRFZWQSK-BTJKTKAUSA-N
XLogP2.32
TPSA120.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;N',N'-dimethyl-N-[4-(1-methylpyrazolo[5,4-b]pyridin-3-yl)phenyl]ethane-1,2-diamine?
The IUPAC name of (Z)-but-2-enedioic acid;N',N'-dimethyl-N-[4-(1-methylpyrazolo[5,4-b]pyridin-3-yl)phenyl]ethane-1,2-diamine (CID 14796339) is (Z)-but-2-enedioic acid;N',N'-dimethyl-N-[4-(1-methylpyrazolo[5,4-b]pyridin-3-yl)phenyl]ethane-1,2-diamine.
What is the SMILES notation for (Z)-but-2-enedioic acid;N',N'-dimethyl-N-[4-(1-methylpyrazolo[5,4-b]pyridin-3-yl)phenyl]ethane-1,2-diamine?
The canonical SMILES for (Z)-but-2-enedioic acid;N',N'-dimethyl-N-[4-(1-methylpyrazolo[5,4-b]pyridin-3-yl)phenyl]ethane-1,2-diamine is CN(C)CCNc1ccc(-c2nn(C)c3ncccc23)cc1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;N',N'-dimethyl-N-[4-(1-methylpyrazolo[5,4-b]pyridin-3-yl)phenyl]ethane-1,2-diamine?
The InChIKey is ZLMUWOMRFZWQSK-BTJKTKAUSA-N. The full InChI is InChI=1S/C17H21N5.C4H4O4/c1-21(2)12-11-18-14-8-6-13(7-9-14)16-15-5-4-10-19-17(15)22(3)20-16;5-3(6)1-2-4(7)8/h4-10,18H,11-12H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;N',N'-dimethyl-N-[4-(1-methylpyrazolo[5,4-b]pyridin-3-yl)phenyl]ethane-1,2-diamine?
(Z)-but-2-enedioic acid;N',N'-dimethyl-N-[4-(1-methylpyrazolo[5,4-b]pyridin-3-yl)phenyl]ethane-1,2-diamine has a molecular weight of 411.46 g/mol, XLogP of 2.32, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;N',N'-dimethyl-N-[4-(1-methylpyrazolo[5,4-b]pyridin-3-yl)phenyl]ethane-1,2-diamine is sourced from PubChem (CID 14796339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).