methyl N-[3-[3-[1-(cyclopropylamino)ethyl]-5-(6-fluorocyclohexa-1,3-dien-1-yl)pyrazol-1-yl]propyl]carbamate

C19H27FN4O2 — CID 90065271

IUPACmethyl N-[3-[3-[1-(cyclopropylamino)ethyl]-5-(6-fluorocyclohexa-1,3-dien-1-yl)pyrazol-1-yl]propyl]carbamate
SMILESCOC(=O)NCCCn1nc(C(C)NC2CC2)cc1C1=CC=CCC1F
InChIInChI=1S/C19H27FN4O2/c1-13(22-14-8-9-14)17-12-18(15-6-3-4-7-16(15)20)24(23-17)11-5-10-21-19(25)26-2/h3-4,6,12-14,16,22H,5,7-11H2,1-2H3,(H,21,25)
InChIKeyDFZILIRGJSNIFD-UHFFFAOYSA-N
MW362.45 g/mol
LogP3.12
Rot. Bonds8

About methyl N-[3-[3-[1-(cyclopropylamino)ethyl]-5-(6-fluorocyclohexa-1,3-dien-1-yl)pyrazol-1-yl]propyl]carbamate

methyl N-[3-[3-[1-(cyclopropylamino)ethyl]-5-(6-fluorocyclohexa-1,3-dien-1-yl)pyrazol-1-yl]propyl]carbamate (PubChem CID 90065271) has the molecular formula C19H27FN4O2 and a molecular weight of 362.45 g/mol. Its IUPAC name is methyl N-[3-[3-[1-(cyclopropylamino)ethyl]-5-(6-fluorocyclohexa-1,3-dien-1-yl)pyrazol-1-yl]propyl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-[3-[1-(cyclopropylamino)ethyl]-5-(6-fluorocyclohexa-1,3-dien-1-yl)pyrazol-1-yl]propyl]carbamate
PubChem CID90065271
Molecular FormulaC19H27FN4O2
Molecular Weight362.45 g/mol
Exact Mass362.21
IUPAC Namemethyl N-[3-[3-[1-(cyclopropylamino)ethyl]-5-(6-fluorocyclohexa-1,3-dien-1-yl)pyrazol-1-yl]propyl]carbamate
SMILESCOC(=O)NCCCn1nc(C(C)NC2CC2)cc1C1=CC=CCC1F
InChIInChI=1S/C19H27FN4O2/c1-13(22-14-8-9-14)17-12-18(15-6-3-4-7-16(15)20)24(23-17)11-5-10-21-19(25)26-2/h3-4,6,12-14,16,22H,5,7-11H2,1-2H3,(H,21,25)
InChIKeyDFZILIRGJSNIFD-UHFFFAOYSA-N
XLogP3.12
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 N-[3-[3-[1-(cyclopropylamino)ethyl]-5-(6-fluorocyclohexa-1,3-dien-1-yl)pyrazol-1-yl]propyl]carbamate?
The IUPAC name of methyl N-[3-[3-[1-(cyclopropylamino)ethyl]-5-(6-fluorocyclohexa-1,3-dien-1-yl)pyrazol-1-yl]propyl]carbamate (CID 90065271) is methyl N-[3-[3-[1-(cyclopropylamino)ethyl]-5-(6-fluorocyclohexa-1,3-dien-1-yl)pyrazol-1-yl]propyl]carbamate.
What is the SMILES notation for methyl N-[3-[3-[1-(cyclopropylamino)ethyl]-5-(6-fluorocyclohexa-1,3-dien-1-yl)pyrazol-1-yl]propyl]carbamate?
The canonical SMILES for methyl N-[3-[3-[1-(cyclopropylamino)ethyl]-5-(6-fluorocyclohexa-1,3-dien-1-yl)pyrazol-1-yl]propyl]carbamate is COC(=O)NCCCn1nc(C(C)NC2CC2)cc1C1=CC=CCC1F.
What is the InChIKey of methyl N-[3-[3-[1-(cyclopropylamino)ethyl]-5-(6-fluorocyclohexa-1,3-dien-1-yl)pyrazol-1-yl]propyl]carbamate?
The InChIKey is DFZILIRGJSNIFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FN4O2/c1-13(22-14-8-9-14)17-12-18(15-6-3-4-7-16(15)20)24(23-17)11-5-10-21-19(25)26-2/h3-4,6,12-14,16,22H,5,7-11H2,1-2H3,(H,21,25).
What are the key properties of methyl N-[3-[3-[1-(cyclopropylamino)ethyl]-5-(6-fluorocyclohexa-1,3-dien-1-yl)pyrazol-1-yl]propyl]carbamate?
methyl N-[3-[3-[1-(cyclopropylamino)ethyl]-5-(6-fluorocyclohexa-1,3-dien-1-yl)pyrazol-1-yl]propyl]carbamate has a molecular weight of 362.45 g/mol, XLogP of 3.12, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-[3-[1-(cyclopropylamino)ethyl]-5-(6-fluorocyclohexa-1,3-dien-1-yl)pyrazol-1-yl]propyl]carbamate is sourced from PubChem (CID 90065271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).