(3S)-3-acetamido-3-(4-methoxyphenyl)-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]propanamide

C22H24N4O3 — CID 51950942

IUPAC(3S)-3-acetamido-3-(4-methoxyphenyl)-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]propanamide
SMILESCOc1ccc([C@H](CC(=O)NCc2ccc(-c3ccn[nH]3)cc2)NC(C)=O)cc1
InChIInChI=1S/C22H24N4O3/c1-15(27)25-21(18-7-9-19(29-2)10-8-18)13-22(28)23-14-16-3-5-17(6-4-16)20-11-12-24-26-20/h3-12,21H,13-14H2,1-2H3,(H,23,28)(H,24,26)(H,25,27)/t21-/m0/s1
InChIKeyGEGHHUFGKRREQQ-NRFANRHFSA-N
MW392.46 g/mol
LogP2.97
Rot. Bonds8

About (3S)-3-acetamido-3-(4-methoxyphenyl)-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]propanamide

(3S)-3-acetamido-3-(4-methoxyphenyl)-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]propanamide (PubChem CID 51950942) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is (3S)-3-acetamido-3-(4-methoxyphenyl)-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name(3S)-3-acetamido-3-(4-methoxyphenyl)-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]propanamide
PubChem CID51950942
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC Name(3S)-3-acetamido-3-(4-methoxyphenyl)-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]propanamide
SMILESCOc1ccc([C@H](CC(=O)NCc2ccc(-c3ccn[nH]3)cc2)NC(C)=O)cc1
InChIInChI=1S/C22H24N4O3/c1-15(27)25-21(18-7-9-19(29-2)10-8-18)13-22(28)23-14-16-3-5-17(6-4-16)20-11-12-24-26-20/h3-12,21H,13-14H2,1-2H3,(H,23,28)(H,24,26)(H,25,27)/t21-/m0/s1
InChIKeyGEGHHUFGKRREQQ-NRFANRHFSA-N
XLogP2.97
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-acetamido-3-(4-methoxyphenyl)-N-[(4-propan-2-yloxyphenyl)methyl]propanamide
CID 134057816
3-acetamido-3-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)propanamide
CID 78805890
4-methoxy-N-[2-oxo-2-[[4-(1H-pyrazol-5-yl)phenyl]methylamino]ethyl]benzamide
CID 55840954
3-acetamido-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-(4-methylphenyl)propanamide
CID 56524321
(3S)-3-acetamido-N-[(3-fluoro-4-methylphenyl)methyl]-3-(4-methoxyphenyl)propanamide
CID 29491645
3-acetamido-N-[(3-fluoro-4-methylphenyl)methyl]-3-(4-methoxyphenyl)propanamide
CID 42925936
3-acetamido-3-(4-methoxyphenyl)-N-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]propanamide
CID 78904885
(3S)-3-acetamido-3-(4-methoxyphenyl)-N-(3-methoxypropyl)propanamide
CID 32686708
(3S)-3-acetamido-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(4-methoxyphenyl)propanamide
CID 51954210
3-acetamido-3-(4-methoxyphenyl)-N-(4-methylpentyl)propanamide
CID 134021990
3-acetamido-N-[2-(4-chlorophenyl)ethyl]-3-(4-methoxyphenyl)propanamide
CID 46520293
(3R)-3-acetamido-3-(4-chlorophenyl)-N-(pyridin-4-ylmethyl)propanamide
CID 51980916

Frequently Asked Questions

What is the IUPAC name of (3S)-3-acetamido-3-(4-methoxyphenyl)-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]propanamide?
The IUPAC name of (3S)-3-acetamido-3-(4-methoxyphenyl)-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]propanamide (CID 51950942) is (3S)-3-acetamido-3-(4-methoxyphenyl)-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]propanamide.
What is the SMILES notation for (3S)-3-acetamido-3-(4-methoxyphenyl)-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]propanamide?
The canonical SMILES for (3S)-3-acetamido-3-(4-methoxyphenyl)-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]propanamide is COc1ccc([C@H](CC(=O)NCc2ccc(-c3ccn[nH]3)cc2)NC(C)=O)cc1.
What is the InChIKey of (3S)-3-acetamido-3-(4-methoxyphenyl)-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]propanamide?
The InChIKey is GEGHHUFGKRREQQ-NRFANRHFSA-N. The full InChI is InChI=1S/C22H24N4O3/c1-15(27)25-21(18-7-9-19(29-2)10-8-18)13-22(28)23-14-16-3-5-17(6-4-16)20-11-12-24-26-20/h3-12,21H,13-14H2,1-2H3,(H,23,28)(H,24,26)(H,25,27)/t21-/m0/s1.
What are the key properties of (3S)-3-acetamido-3-(4-methoxyphenyl)-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]propanamide?
(3S)-3-acetamido-3-(4-methoxyphenyl)-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]propanamide has a molecular weight of 392.46 g/mol, XLogP of 2.97, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-acetamido-3-(4-methoxyphenyl)-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]propanamide is sourced from PubChem (CID 51950942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).