(3R,4S)-N-[2-(5-chlorothiophen-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide

C15H19ClN4OS — CID 120925968

IUPAC(3R,4S)-N-[2-(5-chlorothiophen-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
SMILESCn1cc([C@H]2CNC[C@@H]2C(=O)NCCc2ccc(Cl)s2)cn1
InChIInChI=1S/C15H19ClN4OS/c1-20-9-10(6-19-20)12-7-17-8-13(12)15(21)18-5-4-11-2-3-14(16)22-11/h2-3,6,9,12-13,17H,4-5,7-8H2,1H3,(H,18,21)/t12-,13+/m1/s1
InChIKeySQMAVBLFWVRXOC-OLZOCXBDSA-N
MW338.86 g/mol
LogP1.80
Rot. Bonds5

About (3R,4S)-N-[2-(5-chlorothiophen-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide

(3R,4S)-N-[2-(5-chlorothiophen-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (PubChem CID 120925968) has the molecular formula C15H19ClN4OS and a molecular weight of 338.86 g/mol. Its IUPAC name is (3R,4S)-N-[2-(5-chlorothiophen-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-[2-(5-chlorothiophen-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
PubChem CID120925968
Molecular FormulaC15H19ClN4OS
Molecular Weight338.86 g/mol
Exact Mass338.10
IUPAC Name(3R,4S)-N-[2-(5-chlorothiophen-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
SMILESCn1cc([C@H]2CNC[C@@H]2C(=O)NCCc2ccc(Cl)s2)cn1
InChIInChI=1S/C15H19ClN4OS/c1-20-9-10(6-19-20)12-7-17-8-13(12)15(21)18-5-4-11-2-3-14(16)22-11/h2-3,6,9,12-13,17H,4-5,7-8H2,1H3,(H,18,21)/t12-,13+/m1/s1
InChIKeySQMAVBLFWVRXOC-OLZOCXBDSA-N
XLogP1.80
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.86
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4S)-4-(1-methylpyrazol-4-yl)-N-propylpyrrolidine-3-carboxamide
CID 120917720
(3R,4S)-N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120942521
(3R,4S)-N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120942216
(3R,4S)-N-[2-(3,5-dimethylphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120934638
(3R,4S)-N-[2-(4-methoxyphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120917370
(3R,4S)-N-[2-(2-methoxyphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120919103
(3R,4S)-N-[2-(4-fluoro-2-methylphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120936507
(3R,4S)-N-[2-(1-benzofuran-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120934549
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[2-(2-nitrophenyl)ethyl]pyrrolidine-3-carboxamide;hydrochloride
CID 120934969
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-3-carboxamide
CID 120940510
(3R,4S)-N-[2-(1H-benzimidazol-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120938193
(3R,4S)-N-[(4-bromophenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120921136

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[2-(5-chlorothiophen-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-N-[2-(5-chlorothiophen-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (CID 120925968) is (3R,4S)-N-[2-(5-chlorothiophen-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-N-[2-(5-chlorothiophen-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-N-[2-(5-chlorothiophen-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is Cn1cc([C@H]2CNC[C@@H]2C(=O)NCCc2ccc(Cl)s2)cn1.
What is the InChIKey of (3R,4S)-N-[2-(5-chlorothiophen-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The InChIKey is SQMAVBLFWVRXOC-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H19ClN4OS/c1-20-9-10(6-19-20)12-7-17-8-13(12)15(21)18-5-4-11-2-3-14(16)22-11/h2-3,6,9,12-13,17H,4-5,7-8H2,1H3,(H,18,21)/t12-,13+/m1/s1.
What are the key properties of (3R,4S)-N-[2-(5-chlorothiophen-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
(3R,4S)-N-[2-(5-chlorothiophen-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide has a molecular weight of 338.86 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-[2-(5-chlorothiophen-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 120925968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).