1,3-dimethyl-N-[(3R,5S)-5-(methylcarbamoyl)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]pyrazole-4-carboxamide

C18H25N5O2S — CID 72884443

IUPAC1,3-dimethyl-N-[(3R,5S)-5-(methylcarbamoyl)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]pyrazole-4-carboxamide
SMILESCNC(=O)[C@@H]1C[C@@H](NC(=O)c2cn(C)nc2C)CN1Cc1sccc1C
InChIInChI=1S/C18H25N5O2S/c1-11-5-6-26-16(11)10-23-8-13(7-15(23)18(25)19-3)20-17(24)14-9-22(4)21-12(14)2/h5-6,9,13,15H,7-8,10H2,1-4H3,(H,19,25)(H,20,24)/t13-,15+/m1/s1
InChIKeyMFEGMQGDYNPFDF-HIFRSBDPSA-N
MW375.50 g/mol
LogP1.22
Rot. Bonds5

About 1,3-dimethyl-N-[(3R,5S)-5-(methylcarbamoyl)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]pyrazole-4-carboxamide

1,3-dimethyl-N-[(3R,5S)-5-(methylcarbamoyl)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]pyrazole-4-carboxamide (PubChem CID 72884443) has the molecular formula C18H25N5O2S and a molecular weight of 375.50 g/mol. Its IUPAC name is 1,3-dimethyl-N-[(3R,5S)-5-(methylcarbamoyl)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1,3-dimethyl-N-[(3R,5S)-5-(methylcarbamoyl)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]pyrazole-4-carboxamide
PubChem CID72884443
Molecular FormulaC18H25N5O2S
Molecular Weight375.50 g/mol
Exact Mass375.17
IUPAC Name1,3-dimethyl-N-[(3R,5S)-5-(methylcarbamoyl)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]pyrazole-4-carboxamide
SMILESCNC(=O)[C@@H]1C[C@@H](NC(=O)c2cn(C)nc2C)CN1Cc1sccc1C
InChIInChI=1S/C18H25N5O2S/c1-11-5-6-26-16(11)10-23-8-13(7-15(23)18(25)19-3)20-17(24)14-9-22(4)21-12(14)2/h5-6,9,13,15H,7-8,10H2,1-4H3,(H,19,25)(H,20,24)/t13-,15+/m1/s1
InChIKeyMFEGMQGDYNPFDF-HIFRSBDPSA-N
XLogP1.22
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.50
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-N-[(3R,5S)-5-(methylcarbamoyl)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]pyrazole-4-carboxamide?
The IUPAC name of 1,3-dimethyl-N-[(3R,5S)-5-(methylcarbamoyl)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]pyrazole-4-carboxamide (CID 72884443) is 1,3-dimethyl-N-[(3R,5S)-5-(methylcarbamoyl)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 1,3-dimethyl-N-[(3R,5S)-5-(methylcarbamoyl)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]pyrazole-4-carboxamide?
The canonical SMILES for 1,3-dimethyl-N-[(3R,5S)-5-(methylcarbamoyl)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]pyrazole-4-carboxamide is CNC(=O)[C@@H]1C[C@@H](NC(=O)c2cn(C)nc2C)CN1Cc1sccc1C.
What is the InChIKey of 1,3-dimethyl-N-[(3R,5S)-5-(methylcarbamoyl)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]pyrazole-4-carboxamide?
The InChIKey is MFEGMQGDYNPFDF-HIFRSBDPSA-N. The full InChI is InChI=1S/C18H25N5O2S/c1-11-5-6-26-16(11)10-23-8-13(7-15(23)18(25)19-3)20-17(24)14-9-22(4)21-12(14)2/h5-6,9,13,15H,7-8,10H2,1-4H3,(H,19,25)(H,20,24)/t13-,15+/m1/s1.
What are the key properties of 1,3-dimethyl-N-[(3R,5S)-5-(methylcarbamoyl)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]pyrazole-4-carboxamide?
1,3-dimethyl-N-[(3R,5S)-5-(methylcarbamoyl)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]pyrazole-4-carboxamide has a molecular weight of 375.50 g/mol, XLogP of 1.22, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-N-[(3R,5S)-5-(methylcarbamoyl)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 72884443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).