5-amino-1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2,3-dihydroinden-1-ol

C16H20ClN3O — CID 80562861

IUPAC5-amino-1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2,3-dihydroinden-1-ol
SMILESCCc1nn(C)c(CC2(O)CCc3cc(N)ccc32)c1Cl
InChIInChI=1S/C16H20ClN3O/c1-3-13-15(17)14(20(2)19-13)9-16(21)7-6-10-8-11(18)4-5-12(10)16/h4-5,8,21H,3,6-7,9,18H2,1-2H3
InChIKeyUJWZYZLMNMJHNP-UHFFFAOYSA-N
MW305.81 g/mol
LogP2.59
Rot. Bonds3

About 5-amino-1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2,3-dihydroinden-1-ol

5-amino-1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2,3-dihydroinden-1-ol (PubChem CID 80562861) has the molecular formula C16H20ClN3O and a molecular weight of 305.81 g/mol. Its IUPAC name is 5-amino-1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2,3-dihydroinden-1-ol.

Molecular Properties

Compound Name5-amino-1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2,3-dihydroinden-1-ol
PubChem CID80562861
Molecular FormulaC16H20ClN3O
Molecular Weight305.81 g/mol
Exact Mass305.13
IUPAC Name5-amino-1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2,3-dihydroinden-1-ol
SMILESCCc1nn(C)c(CC2(O)CCc3cc(N)ccc32)c1Cl
InChIInChI=1S/C16H20ClN3O/c1-3-13-15(17)14(20(2)19-13)9-16(21)7-6-10-8-11(18)4-5-12(10)16/h4-5,8,21H,3,6-7,9,18H2,1-2H3
InChIKeyUJWZYZLMNMJHNP-UHFFFAOYSA-N
XLogP2.59
TPSA64.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.81
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2,3-dihydroinden-1-ol?
The IUPAC name of 5-amino-1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2,3-dihydroinden-1-ol (CID 80562861) is 5-amino-1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2,3-dihydroinden-1-ol.
What is the SMILES notation for 5-amino-1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2,3-dihydroinden-1-ol?
The canonical SMILES for 5-amino-1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2,3-dihydroinden-1-ol is CCc1nn(C)c(CC2(O)CCc3cc(N)ccc32)c1Cl.
What is the InChIKey of 5-amino-1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2,3-dihydroinden-1-ol?
The InChIKey is UJWZYZLMNMJHNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O/c1-3-13-15(17)14(20(2)19-13)9-16(21)7-6-10-8-11(18)4-5-12(10)16/h4-5,8,21H,3,6-7,9,18H2,1-2H3.
What are the key properties of 5-amino-1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2,3-dihydroinden-1-ol?
5-amino-1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2,3-dihydroinden-1-ol has a molecular weight of 305.81 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2,3-dihydroinden-1-ol is sourced from PubChem (CID 80562861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).