N'-[(1Z)-1-[[7-bromo-2-(2,6-dichloro-4-cyanophenyl)pyrazolo[4,3-c]pyridin-4-yl]amino]-3-methylbuta-1,3-dienyl]methanimidamide

C19H14BrCl2N7 — CID 173324652

IUPACN'-[(1Z)-1-[[7-bromo-2-(2,6-dichloro-4-cyanophenyl)pyrazolo[4,3-c]pyridin-4-yl]amino]-3-methylbuta-1,3-dienyl]methanimidamide
SMILESC=C(C)/C=C(\N=CN)Nc1ncc(Br)c2nn(-c3c(Cl)cc(C#N)cc3Cl)cc12
InChIInChI=1S/C19H14BrCl2N7/c1-10(2)3-16(26-9-24)27-19-12-8-29(28-17(12)13(20)7-25-19)18-14(21)4-11(6-23)5-15(18)22/h3-5,7-9H,1H2,2H3,(H2,24,26)(H,25,27)/b16-3+
InChIKeyRVQGRJCZESUMSY-HQYXKAPLSA-N
MW491.18 g/mol
LogP5.18
Rot. Bonds5

About N'-[(1Z)-1-[[7-bromo-2-(2,6-dichloro-4-cyanophenyl)pyrazolo[4,3-c]pyridin-4-yl]amino]-3-methylbuta-1,3-dienyl]methanimidamide

N'-[(1Z)-1-[[7-bromo-2-(2,6-dichloro-4-cyanophenyl)pyrazolo[4,3-c]pyridin-4-yl]amino]-3-methylbuta-1,3-dienyl]methanimidamide (PubChem CID 173324652) has the molecular formula C19H14BrCl2N7 and a molecular weight of 491.18 g/mol. Its IUPAC name is N'-[(1Z)-1-[[7-bromo-2-(2,6-dichloro-4-cyanophenyl)pyrazolo[4,3-c]pyridin-4-yl]amino]-3-methylbuta-1,3-dienyl]methanimidamide.

Molecular Properties

Compound NameN'-[(1Z)-1-[[7-bromo-2-(2,6-dichloro-4-cyanophenyl)pyrazolo[4,3-c]pyridin-4-yl]amino]-3-methylbuta-1,3-dienyl]methanimidamide
PubChem CID173324652
Molecular FormulaC19H14BrCl2N7
Molecular Weight491.18 g/mol
Exact Mass488.99
IUPAC NameN'-[(1Z)-1-[[7-bromo-2-(2,6-dichloro-4-cyanophenyl)pyrazolo[4,3-c]pyridin-4-yl]amino]-3-methylbuta-1,3-dienyl]methanimidamide
SMILESC=C(C)/C=C(\N=CN)Nc1ncc(Br)c2nn(-c3c(Cl)cc(C#N)cc3Cl)cc12
InChIInChI=1S/C19H14BrCl2N7/c1-10(2)3-16(26-9-24)27-19-12-8-29(28-17(12)13(20)7-25-19)18-14(21)4-11(6-23)5-15(18)22/h3-5,7-9H,1H2,2H3,(H2,24,26)(H,25,27)/b16-3+
InChIKeyRVQGRJCZESUMSY-HQYXKAPLSA-N
XLogP5.18
TPSA104.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.18
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N'-[(1Z)-1-[[7-bromo-2-(2,6-dichlorophenyl)pyrazolo[4,3-c]pyridin-4-yl]amino]-3-methylbuta-1,3-dienyl]methanimidamide
CID 173324542
N'-[(1Z)-3-amino-1-[[2-(2,6-dichloro-4-cyanophenyl)-7-fluoropyrazolo[4,3-c]pyridin-4-yl]amino]buta-1,3-dienyl]methanimidamide
CID 173324513
N'-[(Z)-1-[[2-(2-chloro-6-cyanophenyl)-7-fluoropyrazolo[4,3-c]pyridin-4-yl]amino]-4-hydroxy-3-methylidenepent-1-enyl]methanimidamide
CID 173324713
4-(4-bromo-7-chloropyrazolo[4,3-c]pyridin-2-yl)-3,5-dichlorobenzonitrile
CID 86697062
tert-butyl N-[(3Z)-4-(1-aminoethylideneamino)-4-[[2-(2,6-dichloro-4-cyanophenyl)pyrazolo[4,3-c]pyridin-4-yl]amino]buta-1,3-dien-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 173324795
[2-(2-chloro-6-cyano-4-fluorophenyl)-7-fluoropyrazolo[4,3-c]pyridin-4-yl]carbamic acid
CID 118481203
N'-[(1Z)-1-[[2-(2-chloro-6-fluorophenyl)-7-fluoropyrazolo[4,3-c]pyridin-4-yl]amino]-3-(hydroxymethyl)buta-1,3-dienyl]ethanimidamide
CID 173324757
3,5-dichloro-4-(5-methylpyrazolo[4,3-c]pyridin-5-ium-2-yl)benzonitrile
CID 123819559
4-[[5-bromo-2-(methylamino)pyrimidin-4-yl]amino]-3-chlorobenzonitrile
CID 107810649
3-[(5-amino-3-bromo-4-methyl-2-pyridinyl)amino]-4-chlorobenzonitrile
CID 104507044
5-bromo-6-(5-chloro-2-methylanilino)pyridine-3-carbonitrile
CID 84605251
4-N-[2-(2,6-dichlorophenyl)-7-methylpyrazolo[4,3-c]pyridin-4-yl]pyrimidine-4,6-diamine
CID 67700761

Frequently Asked Questions

What is the IUPAC name of N'-[(1Z)-1-[[7-bromo-2-(2,6-dichloro-4-cyanophenyl)pyrazolo[4,3-c]pyridin-4-yl]amino]-3-methylbuta-1,3-dienyl]methanimidamide?
The IUPAC name of N'-[(1Z)-1-[[7-bromo-2-(2,6-dichloro-4-cyanophenyl)pyrazolo[4,3-c]pyridin-4-yl]amino]-3-methylbuta-1,3-dienyl]methanimidamide (CID 173324652) is N'-[(1Z)-1-[[7-bromo-2-(2,6-dichloro-4-cyanophenyl)pyrazolo[4,3-c]pyridin-4-yl]amino]-3-methylbuta-1,3-dienyl]methanimidamide.
What is the SMILES notation for N'-[(1Z)-1-[[7-bromo-2-(2,6-dichloro-4-cyanophenyl)pyrazolo[4,3-c]pyridin-4-yl]amino]-3-methylbuta-1,3-dienyl]methanimidamide?
The canonical SMILES for N'-[(1Z)-1-[[7-bromo-2-(2,6-dichloro-4-cyanophenyl)pyrazolo[4,3-c]pyridin-4-yl]amino]-3-methylbuta-1,3-dienyl]methanimidamide is C=C(C)/C=C(\N=CN)Nc1ncc(Br)c2nn(-c3c(Cl)cc(C#N)cc3Cl)cc12.
What is the InChIKey of N'-[(1Z)-1-[[7-bromo-2-(2,6-dichloro-4-cyanophenyl)pyrazolo[4,3-c]pyridin-4-yl]amino]-3-methylbuta-1,3-dienyl]methanimidamide?
The InChIKey is RVQGRJCZESUMSY-HQYXKAPLSA-N. The full InChI is InChI=1S/C19H14BrCl2N7/c1-10(2)3-16(26-9-24)27-19-12-8-29(28-17(12)13(20)7-25-19)18-14(21)4-11(6-23)5-15(18)22/h3-5,7-9H,1H2,2H3,(H2,24,26)(H,25,27)/b16-3+.
What are the key properties of N'-[(1Z)-1-[[7-bromo-2-(2,6-dichloro-4-cyanophenyl)pyrazolo[4,3-c]pyridin-4-yl]amino]-3-methylbuta-1,3-dienyl]methanimidamide?
N'-[(1Z)-1-[[7-bromo-2-(2,6-dichloro-4-cyanophenyl)pyrazolo[4,3-c]pyridin-4-yl]amino]-3-methylbuta-1,3-dienyl]methanimidamide has a molecular weight of 491.18 g/mol, XLogP of 5.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1Z)-1-[[7-bromo-2-(2,6-dichloro-4-cyanophenyl)pyrazolo[4,3-c]pyridin-4-yl]amino]-3-methylbuta-1,3-dienyl]methanimidamide is sourced from PubChem (CID 173324652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).