methyl N-[3-[1-tert-butyl-3-[(1R)-1-(cyclopropylamino)ethyl]pyrazol-5-yl]propyl]carbamate

C17H30N4O2 — CID 118313461

IUPACmethyl N-[3-[1-tert-butyl-3-[(1R)-1-(cyclopropylamino)ethyl]pyrazol-5-yl]propyl]carbamate
SMILESCOC(=O)NCCCc1cc([C@@H](C)NC2CC2)nn1C(C)(C)C
InChIInChI=1S/C17H30N4O2/c1-12(19-13-8-9-13)15-11-14(21(20-15)17(2,3)4)7-6-10-18-16(22)23-5/h11-13,19H,6-10H2,1-5H3,(H,18,22)/t12-/m1/s1
InChIKeyRQIDIYUBMAPENC-GFCCVEGCSA-N
MW322.45 g/mol
LogP2.74
Rot. Bonds7

About methyl N-[3-[1-tert-butyl-3-[(1R)-1-(cyclopropylamino)ethyl]pyrazol-5-yl]propyl]carbamate

methyl N-[3-[1-tert-butyl-3-[(1R)-1-(cyclopropylamino)ethyl]pyrazol-5-yl]propyl]carbamate (PubChem CID 118313461) has the molecular formula C17H30N4O2 and a molecular weight of 322.45 g/mol. Its IUPAC name is methyl N-[3-[1-tert-butyl-3-[(1R)-1-(cyclopropylamino)ethyl]pyrazol-5-yl]propyl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-[1-tert-butyl-3-[(1R)-1-(cyclopropylamino)ethyl]pyrazol-5-yl]propyl]carbamate
PubChem CID118313461
Molecular FormulaC17H30N4O2
Molecular Weight322.45 g/mol
Exact Mass322.24
IUPAC Namemethyl N-[3-[1-tert-butyl-3-[(1R)-1-(cyclopropylamino)ethyl]pyrazol-5-yl]propyl]carbamate
SMILESCOC(=O)NCCCc1cc([C@@H](C)NC2CC2)nn1C(C)(C)C
InChIInChI=1S/C17H30N4O2/c1-12(19-13-8-9-13)15-11-14(21(20-15)17(2,3)4)7-6-10-18-16(22)23-5/h11-13,19H,6-10H2,1-5H3,(H,18,22)/t12-/m1/s1
InChIKeyRQIDIYUBMAPENC-GFCCVEGCSA-N
XLogP2.74
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 52.74
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-[1-tert-butyl-3-[(1R)-1-(cyclopropylamino)ethyl]pyrazol-5-yl]propyl]carbamate?
The IUPAC name of methyl N-[3-[1-tert-butyl-3-[(1R)-1-(cyclopropylamino)ethyl]pyrazol-5-yl]propyl]carbamate (CID 118313461) is methyl N-[3-[1-tert-butyl-3-[(1R)-1-(cyclopropylamino)ethyl]pyrazol-5-yl]propyl]carbamate.
What is the SMILES notation for methyl N-[3-[1-tert-butyl-3-[(1R)-1-(cyclopropylamino)ethyl]pyrazol-5-yl]propyl]carbamate?
The canonical SMILES for methyl N-[3-[1-tert-butyl-3-[(1R)-1-(cyclopropylamino)ethyl]pyrazol-5-yl]propyl]carbamate is COC(=O)NCCCc1cc([C@@H](C)NC2CC2)nn1C(C)(C)C.
What is the InChIKey of methyl N-[3-[1-tert-butyl-3-[(1R)-1-(cyclopropylamino)ethyl]pyrazol-5-yl]propyl]carbamate?
The InChIKey is RQIDIYUBMAPENC-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H30N4O2/c1-12(19-13-8-9-13)15-11-14(21(20-15)17(2,3)4)7-6-10-18-16(22)23-5/h11-13,19H,6-10H2,1-5H3,(H,18,22)/t12-/m1/s1.
What are the key properties of methyl N-[3-[1-tert-butyl-3-[(1R)-1-(cyclopropylamino)ethyl]pyrazol-5-yl]propyl]carbamate?
methyl N-[3-[1-tert-butyl-3-[(1R)-1-(cyclopropylamino)ethyl]pyrazol-5-yl]propyl]carbamate has a molecular weight of 322.45 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-[1-tert-butyl-3-[(1R)-1-(cyclopropylamino)ethyl]pyrazol-5-yl]propyl]carbamate is sourced from PubChem (CID 118313461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).