(E)-3-amino-2-[N'-(5-methyl-1H-indazol-4-yl)carbamimidoyl]-3-phenylprop-2-enamide

C18H18N6O — CID 171827691

IUPAC(E)-3-amino-2-[N'-(5-methyl-1H-indazol-4-yl)carbamimidoyl]-3-phenylprop-2-enamide
SMILESCc1ccc2[nH]ncc2c1/N=C(N)/C(C(N)=O)=C(\N)c1ccccc1
InChIInChI=1S/C18H18N6O/c1-10-7-8-13-12(9-22-24-13)16(10)23-17(20)14(18(21)25)15(19)11-5-3-2-4-6-11/h2-9H,19H2,1H3,(H2,20,23)(H2,21,25)(H,22,24)/b15-14+
InChIKeyJUGZCBZNOUYCTF-CCEZHUSRSA-N
MW334.38 g/mol
LogP1.72
Rot. Bonds4

About (E)-3-amino-2-[N'-(5-methyl-1H-indazol-4-yl)carbamimidoyl]-3-phenylprop-2-enamide

(E)-3-amino-2-[N'-(5-methyl-1H-indazol-4-yl)carbamimidoyl]-3-phenylprop-2-enamide (PubChem CID 171827691) has the molecular formula C18H18N6O and a molecular weight of 334.38 g/mol. Its IUPAC name is (E)-3-amino-2-[N'-(5-methyl-1H-indazol-4-yl)carbamimidoyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-amino-2-[N'-(5-methyl-1H-indazol-4-yl)carbamimidoyl]-3-phenylprop-2-enamide
PubChem CID171827691
Molecular FormulaC18H18N6O
Molecular Weight334.38 g/mol
Exact Mass334.15
IUPAC Name(E)-3-amino-2-[N'-(5-methyl-1H-indazol-4-yl)carbamimidoyl]-3-phenylprop-2-enamide
SMILESCc1ccc2[nH]ncc2c1/N=C(N)/C(C(N)=O)=C(\N)c1ccccc1
InChIInChI=1S/C18H18N6O/c1-10-7-8-13-12(9-22-24-13)16(10)23-17(20)14(18(21)25)15(19)11-5-3-2-4-6-11/h2-9H,19H2,1H3,(H2,20,23)(H2,21,25)(H,22,24)/b15-14+
InChIKeyJUGZCBZNOUYCTF-CCEZHUSRSA-N
XLogP1.72
TPSA136.17 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 51.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-(5-methyl-1H-indazol-4-yl)-2-phenylpyrimidine-4-carboxylic acid
CID 170346575
1H-indazol-4-amine;2-methylpropanoic acid
CID 159051220
3-(1H-indazol-4-yl)-3-phenylprop-2-enoic acid
CID 141173336
7-(5-methyl-1H-indazol-4-yl)isoquinoline-1-carboxamide
CID 71115097
methyl 3-(hydroxymethyl)-5-(5-methyl-1H-indazol-4-yl)benzoate
CID 146457057
3H-naphtho[2,3-e]indazole
CID 57355763
5-amino-6-(5-methyl-1H-indazol-4-yl)-2-(2-propylphenyl)pyrimidine-4-carboxamide
CID 177283432
1-methyl-2-phenyl-6H-pyrrolo[2,3-e]indazole-3-carboxylic acid
CID 123906723
(E)-3-amino-4-[1-[3-(methoxymethyl)phenyl]ethylideneamino]-2-methyl-4-(5-methyl-1H-indazol-4-yl)but-3-enamide
CID 170589790
1H-indazol-4-amine;dihydrochloride
CID 18779330
4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-1H-pyrazole-5-carboxamide
CID 155151663
3,4-dihydropyrazolo[5,4-b]indole-7-carboxamide
CID 166107175

Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-2-[N'-(5-methyl-1H-indazol-4-yl)carbamimidoyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-3-amino-2-[N'-(5-methyl-1H-indazol-4-yl)carbamimidoyl]-3-phenylprop-2-enamide (CID 171827691) is (E)-3-amino-2-[N'-(5-methyl-1H-indazol-4-yl)carbamimidoyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-3-amino-2-[N'-(5-methyl-1H-indazol-4-yl)carbamimidoyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-3-amino-2-[N'-(5-methyl-1H-indazol-4-yl)carbamimidoyl]-3-phenylprop-2-enamide is Cc1ccc2[nH]ncc2c1/N=C(N)/C(C(N)=O)=C(\N)c1ccccc1.
What is the InChIKey of (E)-3-amino-2-[N'-(5-methyl-1H-indazol-4-yl)carbamimidoyl]-3-phenylprop-2-enamide?
The InChIKey is JUGZCBZNOUYCTF-CCEZHUSRSA-N. The full InChI is InChI=1S/C18H18N6O/c1-10-7-8-13-12(9-22-24-13)16(10)23-17(20)14(18(21)25)15(19)11-5-3-2-4-6-11/h2-9H,19H2,1H3,(H2,20,23)(H2,21,25)(H,22,24)/b15-14+.
What are the key properties of (E)-3-amino-2-[N'-(5-methyl-1H-indazol-4-yl)carbamimidoyl]-3-phenylprop-2-enamide?
(E)-3-amino-2-[N'-(5-methyl-1H-indazol-4-yl)carbamimidoyl]-3-phenylprop-2-enamide has a molecular weight of 334.38 g/mol, XLogP of 1.72, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-2-[N'-(5-methyl-1H-indazol-4-yl)carbamimidoyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 171827691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).