methyl 3-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butyl]-2H-indazole-4-carboxylate

C16H21N5O2 — CID 67661945

IUPACmethyl 3-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butyl]-2H-indazole-4-carboxylate
SMILESCOC(=O)c1cccc2n[nH]c(CCCCNC3=NCCN3)c12
InChIInChI=1S/C16H21N5O2/c1-23-15(22)11-5-4-7-13-14(11)12(20-21-13)6-2-3-8-17-16-18-9-10-19-16/h4-5,7H,2-3,6,8-10H2,1H3,(H,20,21)(H2,17,18,19)
InChIKeyIEYNTDPPYZKAHW-UHFFFAOYSA-N
MW315.38 g/mol
LogP1.22
Rot. Bonds6

About methyl 3-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butyl]-2H-indazole-4-carboxylate

methyl 3-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butyl]-2H-indazole-4-carboxylate (PubChem CID 67661945) has the molecular formula C16H21N5O2 and a molecular weight of 315.38 g/mol. Its IUPAC name is methyl 3-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butyl]-2H-indazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butyl]-2H-indazole-4-carboxylate
PubChem CID67661945
Molecular FormulaC16H21N5O2
Molecular Weight315.38 g/mol
Exact Mass315.17
IUPAC Namemethyl 3-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butyl]-2H-indazole-4-carboxylate
SMILESCOC(=O)c1cccc2n[nH]c(CCCCNC3=NCCN3)c12
InChIInChI=1S/C16H21N5O2/c1-23-15(22)11-5-4-7-13-14(11)12(20-21-13)6-2-3-8-17-16-18-9-10-19-16/h4-5,7H,2-3,6,8-10H2,1H3,(H,20,21)(H2,17,18,19)
InChIKeyIEYNTDPPYZKAHW-UHFFFAOYSA-N
XLogP1.22
TPSA91.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butyl]-2H-indazole-4-carboxylate?
The IUPAC name of methyl 3-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butyl]-2H-indazole-4-carboxylate (CID 67661945) is methyl 3-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butyl]-2H-indazole-4-carboxylate.
What is the SMILES notation for methyl 3-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butyl]-2H-indazole-4-carboxylate?
The canonical SMILES for methyl 3-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butyl]-2H-indazole-4-carboxylate is COC(=O)c1cccc2n[nH]c(CCCCNC3=NCCN3)c12.
What is the InChIKey of methyl 3-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butyl]-2H-indazole-4-carboxylate?
The InChIKey is IEYNTDPPYZKAHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2/c1-23-15(22)11-5-4-7-13-14(11)12(20-21-13)6-2-3-8-17-16-18-9-10-19-16/h4-5,7H,2-3,6,8-10H2,1H3,(H,20,21)(H2,17,18,19).
What are the key properties of methyl 3-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butyl]-2H-indazole-4-carboxylate?
methyl 3-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butyl]-2H-indazole-4-carboxylate has a molecular weight of 315.38 g/mol, XLogP of 1.22, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butyl]-2H-indazole-4-carboxylate is sourced from PubChem (CID 67661945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).