(3R,4S)-N-[4-(ethoxymethyl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide

C18H24N4O2 — CID 120936405

IUPAC(3R,4S)-N-[4-(ethoxymethyl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
SMILESCCOCc1ccc(NC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)cc1
InChIInChI=1S/C18H24N4O2/c1-3-24-12-13-4-6-15(7-5-13)21-18(23)17-10-19-9-16(17)14-8-20-22(2)11-14/h4-8,11,16-17,19H,3,9-10,12H2,1-2H3,(H,21,23)/t16-,17+/m1/s1
InChIKeyUNHOCZRKIAQDDS-SJORKVTESA-N
MW328.42 g/mol
LogP1.90
Rot. Bonds6

About (3R,4S)-N-[4-(ethoxymethyl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide

(3R,4S)-N-[4-(ethoxymethyl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (PubChem CID 120936405) has the molecular formula C18H24N4O2 and a molecular weight of 328.42 g/mol. Its IUPAC name is (3R,4S)-N-[4-(ethoxymethyl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-[4-(ethoxymethyl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
PubChem CID120936405
Molecular FormulaC18H24N4O2
Molecular Weight328.42 g/mol
Exact Mass328.19
IUPAC Name(3R,4S)-N-[4-(ethoxymethyl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
SMILESCCOCc1ccc(NC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)cc1
InChIInChI=1S/C18H24N4O2/c1-3-24-12-13-4-6-15(7-5-13)21-18(23)17-10-19-9-16(17)14-8-20-22(2)11-14/h4-8,11,16-17,19H,3,9-10,12H2,1-2H3,(H,21,23)/t16-,17+/m1/s1
InChIKeyUNHOCZRKIAQDDS-SJORKVTESA-N
XLogP1.90
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4S)-N-[[4-(ethoxymethyl)phenyl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120923555
(3R,4S)-N-(4-ethylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120917505
(3R,4S)-N-(4-ethylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120917504
(3R,4S)-N-(4-ethoxyphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120917018
ethyl 4-[[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]amino]benzoate
CID 120917265
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[4-(propylsulfonylamino)phenyl]pyrrolidine-3-carboxamide
CID 120928327
(3R,4S)-N-(4-ethoxy-3-fluorophenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120926806
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[4-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide
CID 120917329
(3R,4S)-N-[4-(3-methylbutanoylamino)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120921302
methyl 2-[4-[[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]amino]phenoxy]acetate;hydrochloride
CID 120922724
(3R,4S)-N-[4-[[acetyl(propan-2-yl)amino]methyl]phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120933666
(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-[4-(ethoxymethyl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-N-[4-(ethoxymethyl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (CID 120936405) is (3R,4S)-N-[4-(ethoxymethyl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-N-[4-(ethoxymethyl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-N-[4-(ethoxymethyl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is CCOCc1ccc(NC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)cc1.
What is the InChIKey of (3R,4S)-N-[4-(ethoxymethyl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The InChIKey is UNHOCZRKIAQDDS-SJORKVTESA-N. The full InChI is InChI=1S/C18H24N4O2/c1-3-24-12-13-4-6-15(7-5-13)21-18(23)17-10-19-9-16(17)14-8-20-22(2)11-14/h4-8,11,16-17,19H,3,9-10,12H2,1-2H3,(H,21,23)/t16-,17+/m1/s1.
What are the key properties of (3R,4S)-N-[4-(ethoxymethyl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
(3R,4S)-N-[4-(ethoxymethyl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide has a molecular weight of 328.42 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-[4-(ethoxymethyl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 120936405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).