N-[4-[[2-hydroxy-3-(1H-pyrazol-5-yliminomethyl)-1H-indol-5-yl]methyl]phenyl]-5-methyl-1H-pyrazole-3-carboxamide

C24H21N7O2 — CID 136649713

IUPACN-[4-[[2-hydroxy-3-(1H-pyrazol-5-yliminomethyl)-1H-indol-5-yl]methyl]phenyl]-5-methyl-1H-pyrazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2ccc(Cc3ccc4[nH]c(O)c(C=Nc5ccn[nH]5)c4c3)cc2)n[nH]1
InChIInChI=1S/C24H21N7O2/c1-14-10-21(30-29-14)24(33)27-17-5-2-15(3-6-17)11-16-4-7-20-18(12-16)19(23(32)28-20)13-25-22-8-9-26-31-22/h2-10,12-13,28,32H,11H2,1H3,(H,26,31)(H,27,33)(H,29,30)
InChIKeyQVJFFSVZADIGCE-UHFFFAOYSA-N
MW439.48 g/mol
LogP4.22
Rot. Bonds6

About N-[4-[[2-hydroxy-3-(1H-pyrazol-5-yliminomethyl)-1H-indol-5-yl]methyl]phenyl]-5-methyl-1H-pyrazole-3-carboxamide

N-[4-[[2-hydroxy-3-(1H-pyrazol-5-yliminomethyl)-1H-indol-5-yl]methyl]phenyl]-5-methyl-1H-pyrazole-3-carboxamide (PubChem CID 136649713) has the molecular formula C24H21N7O2 and a molecular weight of 439.48 g/mol. Its IUPAC name is N-[4-[[2-hydroxy-3-(1H-pyrazol-5-yliminomethyl)-1H-indol-5-yl]methyl]phenyl]-5-methyl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-[[2-hydroxy-3-(1H-pyrazol-5-yliminomethyl)-1H-indol-5-yl]methyl]phenyl]-5-methyl-1H-pyrazole-3-carboxamide
PubChem CID136649713
Molecular FormulaC24H21N7O2
Molecular Weight439.48 g/mol
Exact Mass439.18
IUPAC NameN-[4-[[2-hydroxy-3-(1H-pyrazol-5-yliminomethyl)-1H-indol-5-yl]methyl]phenyl]-5-methyl-1H-pyrazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2ccc(Cc3ccc4[nH]c(O)c(C=Nc5ccn[nH]5)c4c3)cc2)n[nH]1
InChIInChI=1S/C24H21N7O2/c1-14-10-21(30-29-14)24(33)27-17-5-2-15(3-6-17)11-16-4-7-20-18(12-16)19(23(32)28-20)13-25-22-8-9-26-31-22/h2-10,12-13,28,32H,11H2,1H3,(H,26,31)(H,27,33)(H,29,30)
InChIKeyQVJFFSVZADIGCE-UHFFFAOYSA-N
XLogP4.22
TPSA134.84 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 54.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

US8785489, 4-{[({1-methyl-5-[2-(1-methyl-1H-pyrazol-4-yl)-1H-indol-5-yl]-1H-pyrazol-3-yl}carbonyl)amino]methyl}benzoic acid
CID 45377007
N-[(2-hydroxy-1H-indol-3-yl)imino]-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide
CID 716816
3-[C-ethyl-N-(1-propan-2-ylpyrazol-4-yl)carbonimidoyl]-N-(3-fluoro-3-methylbutyl)-2-hydroxy-1H-indole-5-carboxamide
CID 170980300
3-[C-ethyl-N-(1-propan-2-ylpyrazol-4-yl)carbonimidoyl]-2-hydroxy-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1H-indole-5-carboxamide
CID 170980349
3-[C-ethyl-N-(1-propan-2-ylpyrazol-3-yl)carbonimidoyl]-2-hydroxy-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide
CID 170980355
3-[C-ethyl-N-(1-propan-2-ylpyrazol-4-yl)carbonimidoyl]-2-hydroxy-N-[1-(trifluoromethyl)pyrazol-4-yl]-1H-indole-5-carboxamide
CID 170980356
3-[C-ethyl-N-(1H-pyrazol-4-yl)carbonimidoyl]-2-hydroxy-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide
CID 170980516
[3-[C-ethyl-N-(1-propan-2-ylpyrazol-4-yl)carbonimidoyl]-2-hydroxy-1H-indol-5-yl]-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]methanone
CID 170980532
3-[C-ethyl-N-(1-propan-2-ylpyrazol-4-yl)carbonimidoyl]-N-(2-fluoro-2-methylpropyl)-2-hydroxy-1H-indole-5-carboxamide
CID 170980579
3-[N-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-C-ethylcarbonimidoyl]-2-hydroxy-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide
CID 170980589
3-[C-ethyl-N-(2-propan-2-yltriazol-4-yl)carbonimidoyl]-2-hydroxy-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide
CID 170980597
[3-[C-ethyl-N-(1-propan-2-ylpyrazol-4-yl)carbonimidoyl]-2-hydroxy-1H-indol-5-yl]-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]methanone
CID 170980601

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-hydroxy-3-(1H-pyrazol-5-yliminomethyl)-1H-indol-5-yl]methyl]phenyl]-5-methyl-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[4-[[2-hydroxy-3-(1H-pyrazol-5-yliminomethyl)-1H-indol-5-yl]methyl]phenyl]-5-methyl-1H-pyrazole-3-carboxamide (CID 136649713) is N-[4-[[2-hydroxy-3-(1H-pyrazol-5-yliminomethyl)-1H-indol-5-yl]methyl]phenyl]-5-methyl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[4-[[2-hydroxy-3-(1H-pyrazol-5-yliminomethyl)-1H-indol-5-yl]methyl]phenyl]-5-methyl-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[4-[[2-hydroxy-3-(1H-pyrazol-5-yliminomethyl)-1H-indol-5-yl]methyl]phenyl]-5-methyl-1H-pyrazole-3-carboxamide is Cc1cc(C(=O)Nc2ccc(Cc3ccc4[nH]c(O)c(C=Nc5ccn[nH]5)c4c3)cc2)n[nH]1.
What is the InChIKey of N-[4-[[2-hydroxy-3-(1H-pyrazol-5-yliminomethyl)-1H-indol-5-yl]methyl]phenyl]-5-methyl-1H-pyrazole-3-carboxamide?
The InChIKey is QVJFFSVZADIGCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N7O2/c1-14-10-21(30-29-14)24(33)27-17-5-2-15(3-6-17)11-16-4-7-20-18(12-16)19(23(32)28-20)13-25-22-8-9-26-31-22/h2-10,12-13,28,32H,11H2,1H3,(H,26,31)(H,27,33)(H,29,30).
What are the key properties of N-[4-[[2-hydroxy-3-(1H-pyrazol-5-yliminomethyl)-1H-indol-5-yl]methyl]phenyl]-5-methyl-1H-pyrazole-3-carboxamide?
N-[4-[[2-hydroxy-3-(1H-pyrazol-5-yliminomethyl)-1H-indol-5-yl]methyl]phenyl]-5-methyl-1H-pyrazole-3-carboxamide has a molecular weight of 439.48 g/mol, XLogP of 4.22, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-hydroxy-3-(1H-pyrazol-5-yliminomethyl)-1H-indol-5-yl]methyl]phenyl]-5-methyl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 136649713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).