(3R,4S)-N-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride

C19H25ClN4OS — CID 120935716

IUPAC(3R,4S)-N-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
SMILESCl.Cn1cc([C@H]2CNC[C@@H]2C(=O)NCC2SCCc3ccccc32)cn1
InChIInChI=1S/C19H24N4OS.ClH/c1-23-12-14(8-22-23)16-9-20-10-17(16)19(24)21-11-18-15-5-3-2-4-13(15)6-7-25-18;/h2-5,8,12,16-18,20H,6-7,9-11H2,1H3,(H,21,24);1H/t16-,17+,18?;/m1./s1
InChIKeyYCLDUCKMMWGGOM-HHPOWCFNSA-N
MW392.96 g/mol
LogP2.29
Rot. Bonds4

About (3R,4S)-N-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride

(3R,4S)-N-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride (PubChem CID 120935716) has the molecular formula C19H25ClN4OS and a molecular weight of 392.96 g/mol. Its IUPAC name is (3R,4S)-N-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name(3R,4S)-N-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
PubChem CID120935716
Molecular FormulaC19H25ClN4OS
Molecular Weight392.96 g/mol
Exact Mass392.14
IUPAC Name(3R,4S)-N-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
SMILESCl.Cn1cc([C@H]2CNC[C@@H]2C(=O)NCC2SCCc3ccccc32)cn1
InChIInChI=1S/C19H24N4OS.ClH/c1-23-12-14(8-22-23)16-9-20-10-17(16)19(24)21-11-18-15-5-3-2-4-13(15)6-7-25-18;/h2-5,8,12,16-18,20H,6-7,9-11H2,1H3,(H,21,24);1H/t16-,17+,18?;/m1./s1
InChIKeyYCLDUCKMMWGGOM-HHPOWCFNSA-N
XLogP2.29
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.96
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4S)-N-(2,3-dihydro-1H-inden-2-ylmethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120933282
(3R,4S)-N-(cyclopropylmethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120920996
1,3-dihydroisoindol-2-yl-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride
CID 120931629
(3R,4S)-N-cyclopropyl-N-(2,3-dihydro-1H-inden-1-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120926876
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(2-phenylpropyl)pyrrolidine-3-carboxamide;hydrochloride
CID 120919125
(3R,4S)-N-[(2-methylcyclohexyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120927889
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-propylpyrrolidine-3-carboxamide
CID 120917720
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxamide;hydrochloride
CID 120924759
(3R,4S)-N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120927542
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[(4-phenoxyphenyl)methyl]pyrrolidine-3-carboxamide;hydrochloride
CID 120924527
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(2-phenylsulfanylpropyl)pyrrolidine-3-carboxamide;hydrochloride
CID 120935176
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(2-phenylmethoxyethyl)pyrrolidine-3-carboxamide
CID 120930618

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
The IUPAC name of (3R,4S)-N-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride (CID 120935716) is (3R,4S)-N-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride.
What is the SMILES notation for (3R,4S)-N-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
The canonical SMILES for (3R,4S)-N-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride is Cl.Cn1cc([C@H]2CNC[C@@H]2C(=O)NCC2SCCc3ccccc32)cn1.
What is the InChIKey of (3R,4S)-N-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
The InChIKey is YCLDUCKMMWGGOM-HHPOWCFNSA-N. The full InChI is InChI=1S/C19H24N4OS.ClH/c1-23-12-14(8-22-23)16-9-20-10-17(16)19(24)21-11-18-15-5-3-2-4-13(15)6-7-25-18;/h2-5,8,12,16-18,20H,6-7,9-11H2,1H3,(H,21,24);1H/t16-,17+,18?;/m1./s1.
What are the key properties of (3R,4S)-N-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
(3R,4S)-N-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride has a molecular weight of 392.96 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 120935716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).