prop-2-enyl 3-[3-[(5-chlorothiophen-2-yl)-methylamino]-1H-pyrazol-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C19H23ClN4O2S — CID 122509092

IUPACprop-2-enyl 3-[3-[(5-chlorothiophen-2-yl)-methylamino]-1H-pyrazol-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESC=CCOC(=O)N1C2CCC1CC(c1cc(N(C)c3ccc(Cl)s3)n[nH]1)C2
InChIInChI=1S/C19H23ClN4O2S/c1-3-8-26-19(25)24-13-4-5-14(24)10-12(9-13)15-11-17(22-21-15)23(2)18-7-6-16(20)27-18/h3,6-7,11-14H,1,4-5,8-10H2,2H3,(H,21,22)
InChIKeyQCMHTMQRCBOTKM-UHFFFAOYSA-N
MW406.94 g/mol
LogP4.93
Rot. Bonds5

About prop-2-enyl 3-[3-[(5-chlorothiophen-2-yl)-methylamino]-1H-pyrazol-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

prop-2-enyl 3-[3-[(5-chlorothiophen-2-yl)-methylamino]-1H-pyrazol-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 122509092) has the molecular formula C19H23ClN4O2S and a molecular weight of 406.94 g/mol. Its IUPAC name is prop-2-enyl 3-[3-[(5-chlorothiophen-2-yl)-methylamino]-1H-pyrazol-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 3-[3-[(5-chlorothiophen-2-yl)-methylamino]-1H-pyrazol-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID122509092
Molecular FormulaC19H23ClN4O2S
Molecular Weight406.94 g/mol
Exact Mass406.12
IUPAC Nameprop-2-enyl 3-[3-[(5-chlorothiophen-2-yl)-methylamino]-1H-pyrazol-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESC=CCOC(=O)N1C2CCC1CC(c1cc(N(C)c3ccc(Cl)s3)n[nH]1)C2
InChIInChI=1S/C19H23ClN4O2S/c1-3-8-26-19(25)24-13-4-5-14(24)10-12(9-13)15-11-17(22-21-15)23(2)18-7-6-16(20)27-18/h3,6-7,11-14H,1,4-5,8-10H2,2H3,(H,21,22)
InChIKeyQCMHTMQRCBOTKM-UHFFFAOYSA-N
XLogP4.93
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.94
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 3-[3-[(5-chlorothiophen-2-yl)-methylamino]-1H-pyrazol-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of prop-2-enyl 3-[3-[(5-chlorothiophen-2-yl)-methylamino]-1H-pyrazol-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 122509092) is prop-2-enyl 3-[3-[(5-chlorothiophen-2-yl)-methylamino]-1H-pyrazol-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for prop-2-enyl 3-[3-[(5-chlorothiophen-2-yl)-methylamino]-1H-pyrazol-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for prop-2-enyl 3-[3-[(5-chlorothiophen-2-yl)-methylamino]-1H-pyrazol-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is C=CCOC(=O)N1C2CCC1CC(c1cc(N(C)c3ccc(Cl)s3)n[nH]1)C2.
What is the InChIKey of prop-2-enyl 3-[3-[(5-chlorothiophen-2-yl)-methylamino]-1H-pyrazol-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is QCMHTMQRCBOTKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN4O2S/c1-3-8-26-19(25)24-13-4-5-14(24)10-12(9-13)15-11-17(22-21-15)23(2)18-7-6-16(20)27-18/h3,6-7,11-14H,1,4-5,8-10H2,2H3,(H,21,22).
What are the key properties of prop-2-enyl 3-[3-[(5-chlorothiophen-2-yl)-methylamino]-1H-pyrazol-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
prop-2-enyl 3-[3-[(5-chlorothiophen-2-yl)-methylamino]-1H-pyrazol-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 406.94 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 3-[3-[(5-chlorothiophen-2-yl)-methylamino]-1H-pyrazol-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 122509092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).