methyl 1-methyl-5-[[3-(pyrrolidin-3-ylmethyl)benzoyl]amino]pyrazole-4-carboxylate;hydrochloride

C18H23ClN4O3 — CID 171710874

IUPACmethyl 1-methyl-5-[[3-(pyrrolidin-3-ylmethyl)benzoyl]amino]pyrazole-4-carboxylate;hydrochloride
SMILESCOC(=O)c1cnn(C)c1NC(=O)c1cccc(CC2CCNC2)c1.Cl
InChIInChI=1S/C18H22N4O3.ClH/c1-22-16(15(11-20-22)18(24)25-2)21-17(23)14-5-3-4-12(9-14)8-13-6-7-19-10-13;/h3-5,9,11,13,19H,6-8,10H2,1-2H3,(H,21,23);1H
InChIKeyWGWYKPKMDNSTQV-UHFFFAOYSA-N
MW378.86 g/mol
LogP2.03
Rot. Bonds5

About methyl 1-methyl-5-[[3-(pyrrolidin-3-ylmethyl)benzoyl]amino]pyrazole-4-carboxylate;hydrochloride

methyl 1-methyl-5-[[3-(pyrrolidin-3-ylmethyl)benzoyl]amino]pyrazole-4-carboxylate;hydrochloride (PubChem CID 171710874) has the molecular formula C18H23ClN4O3 and a molecular weight of 378.86 g/mol. Its IUPAC name is methyl 1-methyl-5-[[3-(pyrrolidin-3-ylmethyl)benzoyl]amino]pyrazole-4-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 1-methyl-5-[[3-(pyrrolidin-3-ylmethyl)benzoyl]amino]pyrazole-4-carboxylate;hydrochloride
PubChem CID171710874
Molecular FormulaC18H23ClN4O3
Molecular Weight378.86 g/mol
Exact Mass378.15
IUPAC Namemethyl 1-methyl-5-[[3-(pyrrolidin-3-ylmethyl)benzoyl]amino]pyrazole-4-carboxylate;hydrochloride
SMILESCOC(=O)c1cnn(C)c1NC(=O)c1cccc(CC2CCNC2)c1.Cl
InChIInChI=1S/C18H22N4O3.ClH/c1-22-16(15(11-20-22)18(24)25-2)21-17(23)14-5-3-4-12(9-14)8-13-6-7-19-10-13;/h3-5,9,11,13,19H,6-8,10H2,1-2H3,(H,21,23);1H
InChIKeyWGWYKPKMDNSTQV-UHFFFAOYSA-N
XLogP2.03
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.86
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-5-[[3-(pyrrolidin-3-ylmethyl)benzoyl]amino]pyrazole-4-carboxylate;hydrochloride?
The IUPAC name of methyl 1-methyl-5-[[3-(pyrrolidin-3-ylmethyl)benzoyl]amino]pyrazole-4-carboxylate;hydrochloride (CID 171710874) is methyl 1-methyl-5-[[3-(pyrrolidin-3-ylmethyl)benzoyl]amino]pyrazole-4-carboxylate;hydrochloride.
What is the SMILES notation for methyl 1-methyl-5-[[3-(pyrrolidin-3-ylmethyl)benzoyl]amino]pyrazole-4-carboxylate;hydrochloride?
The canonical SMILES for methyl 1-methyl-5-[[3-(pyrrolidin-3-ylmethyl)benzoyl]amino]pyrazole-4-carboxylate;hydrochloride is COC(=O)c1cnn(C)c1NC(=O)c1cccc(CC2CCNC2)c1.Cl.
What is the InChIKey of methyl 1-methyl-5-[[3-(pyrrolidin-3-ylmethyl)benzoyl]amino]pyrazole-4-carboxylate;hydrochloride?
The InChIKey is WGWYKPKMDNSTQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3.ClH/c1-22-16(15(11-20-22)18(24)25-2)21-17(23)14-5-3-4-12(9-14)8-13-6-7-19-10-13;/h3-5,9,11,13,19H,6-8,10H2,1-2H3,(H,21,23);1H.
What are the key properties of methyl 1-methyl-5-[[3-(pyrrolidin-3-ylmethyl)benzoyl]amino]pyrazole-4-carboxylate;hydrochloride?
methyl 1-methyl-5-[[3-(pyrrolidin-3-ylmethyl)benzoyl]amino]pyrazole-4-carboxylate;hydrochloride has a molecular weight of 378.86 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-5-[[3-(pyrrolidin-3-ylmethyl)benzoyl]amino]pyrazole-4-carboxylate;hydrochloride is sourced from PubChem (CID 171710874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).