methyl N-[3-[3-[1-(cyclopropylamino)ethyl]-5-(2-fluorophenyl)pyrazol-1-yl]propyl]carbamate

C19H25FN4O2 — CID 118313436

IUPACmethyl N-[3-[3-[1-(cyclopropylamino)ethyl]-5-(2-fluorophenyl)pyrazol-1-yl]propyl]carbamate
SMILESCOC(=O)NCCCn1nc(C(C)NC2CC2)cc1-c1ccccc1F
InChIInChI=1S/C19H25FN4O2/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/h3-4,6-7,12-14,22H,5,8-11H2,1-2H3,(H,21,25)
InChIKeyPGBCHSOVJHOSQP-UHFFFAOYSA-N
MW360.43 g/mol
LogP3.25
Rot. Bonds8

About methyl N-[3-[3-[1-(cyclopropylamino)ethyl]-5-(2-fluorophenyl)pyrazol-1-yl]propyl]carbamate

methyl N-[3-[3-[1-(cyclopropylamino)ethyl]-5-(2-fluorophenyl)pyrazol-1-yl]propyl]carbamate (PubChem CID 118313436) has the molecular formula C19H25FN4O2 and a molecular weight of 360.43 g/mol. Its IUPAC name is methyl N-[3-[3-[1-(cyclopropylamino)ethyl]-5-(2-fluorophenyl)pyrazol-1-yl]propyl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-[3-[1-(cyclopropylamino)ethyl]-5-(2-fluorophenyl)pyrazol-1-yl]propyl]carbamate
PubChem CID118313436
Molecular FormulaC19H25FN4O2
Molecular Weight360.43 g/mol
Exact Mass360.20
IUPAC Namemethyl N-[3-[3-[1-(cyclopropylamino)ethyl]-5-(2-fluorophenyl)pyrazol-1-yl]propyl]carbamate
SMILESCOC(=O)NCCCn1nc(C(C)NC2CC2)cc1-c1ccccc1F
InChIInChI=1S/C19H25FN4O2/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/h3-4,6-7,12-14,22H,5,8-11H2,1-2H3,(H,21,25)
InChIKeyPGBCHSOVJHOSQP-UHFFFAOYSA-N
XLogP3.25
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.43
LogP ≤ 53.25
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-(2-fluorophenyl)pyrazol-1-yl]propyl]carbamate?
The IUPAC name of methyl N-[3-[3-[1-(cyclopropylamino)ethyl]-5-(2-fluorophenyl)pyrazol-1-yl]propyl]carbamate (CID 118313436) is methyl N-[3-[3-[1-(cyclopropylamino)ethyl]-5-(2-fluorophenyl)pyrazol-1-yl]propyl]carbamate.
What is the SMILES notation for methyl N-[3-[3-[1-(cyclopropylamino)ethyl]-5-(2-fluorophenyl)pyrazol-1-yl]propyl]carbamate?
The canonical SMILES for methyl N-[3-[3-[1-(cyclopropylamino)ethyl]-5-(2-fluorophenyl)pyrazol-1-yl]propyl]carbamate is COC(=O)NCCCn1nc(C(C)NC2CC2)cc1-c1ccccc1F.
What is the InChIKey of methyl N-[3-[3-[1-(cyclopropylamino)ethyl]-5-(2-fluorophenyl)pyrazol-1-yl]propyl]carbamate?
The InChIKey is PGBCHSOVJHOSQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN4O2/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/h3-4,6-7,12-14,22H,5,8-11H2,1-2H3,(H,21,25).
What are the key properties of methyl N-[3-[3-[1-(cyclopropylamino)ethyl]-5-(2-fluorophenyl)pyrazol-1-yl]propyl]carbamate?
methyl N-[3-[3-[1-(cyclopropylamino)ethyl]-5-(2-fluorophenyl)pyrazol-1-yl]propyl]carbamate has a molecular weight of 360.43 g/mol, XLogP of 3.25, 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-(2-fluorophenyl)pyrazol-1-yl]propyl]carbamate is sourced from PubChem (CID 118313436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).