(3R,4S)-N-methyl-4-(1-methylpyrazol-4-yl)-N-[(3-methylthiophen-2-yl)methyl]pyrrolidine-3-carboxamide;hydrochloride

C16H23ClN4OS — CID 120919349

IUPAC(3R,4S)-N-methyl-4-(1-methylpyrazol-4-yl)-N-[(3-methylthiophen-2-yl)methyl]pyrrolidine-3-carboxamide;hydrochloride
SMILESCc1ccsc1CN(C)C(=O)[C@H]1CNC[C@@H]1c1cnn(C)c1.Cl
InChIInChI=1S/C16H22N4OS.ClH/c1-11-4-5-22-15(11)10-19(2)16(21)14-8-17-7-13(14)12-6-18-20(3)9-12;/h4-6,9,13-14,17H,7-8,10H2,1-3H3;1H/t13-,14+;/m1./s1
InChIKeyDETXQAMLZGJWAT-DFQHDRSWSA-N
MW354.91 g/mol
LogP2.17
Rot. Bonds4

About (3R,4S)-N-methyl-4-(1-methylpyrazol-4-yl)-N-[(3-methylthiophen-2-yl)methyl]pyrrolidine-3-carboxamide;hydrochloride

(3R,4S)-N-methyl-4-(1-methylpyrazol-4-yl)-N-[(3-methylthiophen-2-yl)methyl]pyrrolidine-3-carboxamide;hydrochloride (PubChem CID 120919349) has the molecular formula C16H23ClN4OS and a molecular weight of 354.91 g/mol. Its IUPAC name is (3R,4S)-N-methyl-4-(1-methylpyrazol-4-yl)-N-[(3-methylthiophen-2-yl)methyl]pyrrolidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name(3R,4S)-N-methyl-4-(1-methylpyrazol-4-yl)-N-[(3-methylthiophen-2-yl)methyl]pyrrolidine-3-carboxamide;hydrochloride
PubChem CID120919349
Molecular FormulaC16H23ClN4OS
Molecular Weight354.91 g/mol
Exact Mass354.13
IUPAC Name(3R,4S)-N-methyl-4-(1-methylpyrazol-4-yl)-N-[(3-methylthiophen-2-yl)methyl]pyrrolidine-3-carboxamide;hydrochloride
SMILESCc1ccsc1CN(C)C(=O)[C@H]1CNC[C@@H]1c1cnn(C)c1.Cl
InChIInChI=1S/C16H22N4OS.ClH/c1-11-4-5-22-15(11)10-19(2)16(21)14-8-17-7-13(14)12-6-18-20(3)9-12;/h4-6,9,13-14,17H,7-8,10H2,1-3H3;1H/t13-,14+;/m1./s1
InChIKeyDETXQAMLZGJWAT-DFQHDRSWSA-N
XLogP2.17
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.91
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-methyl-4-(1-methylpyrazol-4-yl)-N-[(3-methylthiophen-2-yl)methyl]pyrrolidine-3-carboxamide;hydrochloride?
The IUPAC name of (3R,4S)-N-methyl-4-(1-methylpyrazol-4-yl)-N-[(3-methylthiophen-2-yl)methyl]pyrrolidine-3-carboxamide;hydrochloride (CID 120919349) is (3R,4S)-N-methyl-4-(1-methylpyrazol-4-yl)-N-[(3-methylthiophen-2-yl)methyl]pyrrolidine-3-carboxamide;hydrochloride.
What is the SMILES notation for (3R,4S)-N-methyl-4-(1-methylpyrazol-4-yl)-N-[(3-methylthiophen-2-yl)methyl]pyrrolidine-3-carboxamide;hydrochloride?
The canonical SMILES for (3R,4S)-N-methyl-4-(1-methylpyrazol-4-yl)-N-[(3-methylthiophen-2-yl)methyl]pyrrolidine-3-carboxamide;hydrochloride is Cc1ccsc1CN(C)C(=O)[C@H]1CNC[C@@H]1c1cnn(C)c1.Cl.
What is the InChIKey of (3R,4S)-N-methyl-4-(1-methylpyrazol-4-yl)-N-[(3-methylthiophen-2-yl)methyl]pyrrolidine-3-carboxamide;hydrochloride?
The InChIKey is DETXQAMLZGJWAT-DFQHDRSWSA-N. The full InChI is InChI=1S/C16H22N4OS.ClH/c1-11-4-5-22-15(11)10-19(2)16(21)14-8-17-7-13(14)12-6-18-20(3)9-12;/h4-6,9,13-14,17H,7-8,10H2,1-3H3;1H/t13-,14+;/m1./s1.
What are the key properties of (3R,4S)-N-methyl-4-(1-methylpyrazol-4-yl)-N-[(3-methylthiophen-2-yl)methyl]pyrrolidine-3-carboxamide;hydrochloride?
(3R,4S)-N-methyl-4-(1-methylpyrazol-4-yl)-N-[(3-methylthiophen-2-yl)methyl]pyrrolidine-3-carboxamide;hydrochloride has a molecular weight of 354.91 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-methyl-4-(1-methylpyrazol-4-yl)-N-[(3-methylthiophen-2-yl)methyl]pyrrolidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 120919349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).