N-[4-(4-methylpiperazin-1-yl)phenyl]-4-(prop-2-enoylamino)-1H-indazole-3-carboxamide

C22H24N6O2 — CID 175258855

IUPACN-[4-(4-methylpiperazin-1-yl)phenyl]-4-(prop-2-enoylamino)-1H-indazole-3-carboxamide
SMILESC=CC(=O)Nc1cccc2[nH]nc(C(=O)Nc3ccc(N4CCN(C)CC4)cc3)c12
InChIInChI=1S/C22H24N6O2/c1-3-19(29)24-17-5-4-6-18-20(17)21(26-25-18)22(30)23-15-7-9-16(10-8-15)28-13-11-27(2)12-14-28/h3-10H,1,11-14H2,2H3,(H,23,30)(H,24,29)(H,25,26)
InChIKeyABMSITUDFSFJCF-UHFFFAOYSA-N
MW404.47 g/mol
LogP2.69
Rot. Bonds5

About N-[4-(4-methylpiperazin-1-yl)phenyl]-4-(prop-2-enoylamino)-1H-indazole-3-carboxamide

N-[4-(4-methylpiperazin-1-yl)phenyl]-4-(prop-2-enoylamino)-1H-indazole-3-carboxamide (PubChem CID 175258855) has the molecular formula C22H24N6O2 and a molecular weight of 404.47 g/mol. Its IUPAC name is N-[4-(4-methylpiperazin-1-yl)phenyl]-4-(prop-2-enoylamino)-1H-indazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-(4-methylpiperazin-1-yl)phenyl]-4-(prop-2-enoylamino)-1H-indazole-3-carboxamide
PubChem CID175258855
Molecular FormulaC22H24N6O2
Molecular Weight404.47 g/mol
Exact Mass404.20
IUPAC NameN-[4-(4-methylpiperazin-1-yl)phenyl]-4-(prop-2-enoylamino)-1H-indazole-3-carboxamide
SMILESC=CC(=O)Nc1cccc2[nH]nc(C(=O)Nc3ccc(N4CCN(C)CC4)cc3)c12
InChIInChI=1S/C22H24N6O2/c1-3-19(29)24-17-5-4-6-18-20(17)21(26-25-18)22(30)23-15-7-9-16(10-8-15)28-13-11-27(2)12-14-28/h3-10H,1,11-14H2,2H3,(H,23,30)(H,24,29)(H,25,26)
InChIKeyABMSITUDFSFJCF-UHFFFAOYSA-N
XLogP2.69
TPSA93.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-morpholin-4-ylphenyl)-4-(prop-2-enoylamino)-1H-indazole-3-carboxamide
CID 175258896
4-(3-chloropropanoylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indazole-3-carboxamide
CID 175374580
5-(ethenylsulfonylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indazole-3-carboxamide
CID 175258867
N-[4-(4-methylpiperazin-1-yl)phenyl]-5-(4-methyl-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine-3-carboxamide
CID 135308471
2-anilino-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 155987750
N-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[3,4-b]indole-1-carboxamide
CID 172718111
N-[4-(4-methylpiperazin-1-yl)phenyl]pyridine-4-carboxamide;hydrochloride
CID 110756617
6-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indazole-3-carboxamide
CID 145192711
N-[2-[2-chloro-5-[4-(4-methylpiperazin-1-yl)anilino]anilino]-6-fluorophenyl]prop-2-enamide
CID 155432423
2,5-dimethyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-thiazole-4-carboxamide
CID 110862459
N'-(2-tert-butylphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]oxamide
CID 108527589
5-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-N-prop-2-enylpyridine-3,5-dicarboxamide
CID 109101872

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methylpiperazin-1-yl)phenyl]-4-(prop-2-enoylamino)-1H-indazole-3-carboxamide?
The IUPAC name of N-[4-(4-methylpiperazin-1-yl)phenyl]-4-(prop-2-enoylamino)-1H-indazole-3-carboxamide (CID 175258855) is N-[4-(4-methylpiperazin-1-yl)phenyl]-4-(prop-2-enoylamino)-1H-indazole-3-carboxamide.
What is the SMILES notation for N-[4-(4-methylpiperazin-1-yl)phenyl]-4-(prop-2-enoylamino)-1H-indazole-3-carboxamide?
The canonical SMILES for N-[4-(4-methylpiperazin-1-yl)phenyl]-4-(prop-2-enoylamino)-1H-indazole-3-carboxamide is C=CC(=O)Nc1cccc2[nH]nc(C(=O)Nc3ccc(N4CCN(C)CC4)cc3)c12.
What is the InChIKey of N-[4-(4-methylpiperazin-1-yl)phenyl]-4-(prop-2-enoylamino)-1H-indazole-3-carboxamide?
The InChIKey is ABMSITUDFSFJCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O2/c1-3-19(29)24-17-5-4-6-18-20(17)21(26-25-18)22(30)23-15-7-9-16(10-8-15)28-13-11-27(2)12-14-28/h3-10H,1,11-14H2,2H3,(H,23,30)(H,24,29)(H,25,26).
What are the key properties of N-[4-(4-methylpiperazin-1-yl)phenyl]-4-(prop-2-enoylamino)-1H-indazole-3-carboxamide?
N-[4-(4-methylpiperazin-1-yl)phenyl]-4-(prop-2-enoylamino)-1H-indazole-3-carboxamide has a molecular weight of 404.47 g/mol, XLogP of 2.69, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methylpiperazin-1-yl)phenyl]-4-(prop-2-enoylamino)-1H-indazole-3-carboxamide is sourced from PubChem (CID 175258855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).