methyl 5-[[[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]amino]methyl]furan-2-carboxylate;hydrochloride

C16H21ClN4O4 — CID 120932871

IUPACmethyl 5-[[[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]amino]methyl]furan-2-carboxylate;hydrochloride
SMILESCOC(=O)c1ccc(CNC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)o1.Cl
InChIInChI=1S/C16H20N4O4.ClH/c1-20-9-10(5-19-20)12-7-17-8-13(12)15(21)18-6-11-3-4-14(24-11)16(22)23-2;/h3-5,9,12-13,17H,6-8H2,1-2H3,(H,18,21);1H/t12-,13+;/m1./s1
InChIKeySCXVUIGXJQYZBR-KZCZEQIWSA-N
MW368.82 g/mol
LogP0.84
Rot. Bonds5

About methyl 5-[[[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]amino]methyl]furan-2-carboxylate;hydrochloride

methyl 5-[[[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]amino]methyl]furan-2-carboxylate;hydrochloride (PubChem CID 120932871) has the molecular formula C16H21ClN4O4 and a molecular weight of 368.82 g/mol. Its IUPAC name is methyl 5-[[[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]amino]methyl]furan-2-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 5-[[[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]amino]methyl]furan-2-carboxylate;hydrochloride
PubChem CID120932871
Molecular FormulaC16H21ClN4O4
Molecular Weight368.82 g/mol
Exact Mass368.13
IUPAC Namemethyl 5-[[[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]amino]methyl]furan-2-carboxylate;hydrochloride
SMILESCOC(=O)c1ccc(CNC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)o1.Cl
InChIInChI=1S/C16H20N4O4.ClH/c1-20-9-10(5-19-20)12-7-17-8-13(12)15(21)18-6-11-3-4-14(24-11)16(22)23-2;/h3-5,9,12-13,17H,6-8H2,1-2H3,(H,18,21);1H/t12-,13+;/m1./s1
InChIKeySCXVUIGXJQYZBR-KZCZEQIWSA-N
XLogP0.84
TPSA98.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.82
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 5-[[[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]amino]methyl]furan-2-carboxylate;hydrochloride with MolForge

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Related Compounds

(3R,4S)-N-[(4-bromophenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120921136
(3R,4S)-N-(cyclopropylmethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120920996
(3R,4S)-N-[[4-(ethoxymethyl)phenyl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120923555
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[(4-phenoxyphenyl)methyl]pyrrolidine-3-carboxamide;hydrochloride
CID 120924527
(3R,4S)-N-[2-(4-methoxyphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120917370
(3R,4S)-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120922738
(3R,4S)-N-(4-ethylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120917504
(3R,4S)-N-[(3-fluoro-4-methoxyphenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120925219
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[(4-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 120942144
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[(4-propoxyphenyl)methyl]pyrrolidine-3-carboxamide
CID 120922967
(3R,4S)-N-[(4-fluoro-3-methylphenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120920516
(3R,4S)-N-(4-ethylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120917505

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]amino]methyl]furan-2-carboxylate;hydrochloride?
The IUPAC name of methyl 5-[[[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]amino]methyl]furan-2-carboxylate;hydrochloride (CID 120932871) is methyl 5-[[[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]amino]methyl]furan-2-carboxylate;hydrochloride.
What is the SMILES notation for methyl 5-[[[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]amino]methyl]furan-2-carboxylate;hydrochloride?
The canonical SMILES for methyl 5-[[[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]amino]methyl]furan-2-carboxylate;hydrochloride is COC(=O)c1ccc(CNC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)o1.Cl.
What is the InChIKey of methyl 5-[[[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]amino]methyl]furan-2-carboxylate;hydrochloride?
The InChIKey is SCXVUIGXJQYZBR-KZCZEQIWSA-N. The full InChI is InChI=1S/C16H20N4O4.ClH/c1-20-9-10(5-19-20)12-7-17-8-13(12)15(21)18-6-11-3-4-14(24-11)16(22)23-2;/h3-5,9,12-13,17H,6-8H2,1-2H3,(H,18,21);1H/t12-,13+;/m1./s1.
What are the key properties of methyl 5-[[[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]amino]methyl]furan-2-carboxylate;hydrochloride?
methyl 5-[[[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]amino]methyl]furan-2-carboxylate;hydrochloride has a molecular weight of 368.82 g/mol, XLogP of 0.84, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]amino]methyl]furan-2-carboxylate;hydrochloride is sourced from PubChem (CID 120932871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).