N-[2-[(3S)-3-(2-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)-2-methylpropanamide

C22H26FN3O3S — CID 93129791

IUPACN-[2-[(3S)-3-(2-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)-2-methylpropanamide
SMILESCOCCN(CC(=O)N1N=C(c2cccs2)C[C@H]1c1ccccc1F)C(=O)C(C)C
InChIInChI=1S/C22H26FN3O3S/c1-15(2)22(28)25(10-11-29-3)14-21(27)26-19(16-7-4-5-8-17(16)23)13-18(24-26)20-9-6-12-30-20/h4-9,12,15,19H,10-11,13-14H2,1-3H3/t19-/m0/s1
InChIKeyOTTJCIDCICYQPQ-IBGZPJMESA-N
MW431.53 g/mol
LogP3.70
Rot. Bonds8

About N-[2-[(3S)-3-(2-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)-2-methylpropanamide

N-[2-[(3S)-3-(2-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)-2-methylpropanamide (PubChem CID 93129791) has the molecular formula C22H26FN3O3S and a molecular weight of 431.53 g/mol. Its IUPAC name is N-[2-[(3S)-3-(2-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)-2-methylpropanamide.

Molecular Properties

Compound NameN-[2-[(3S)-3-(2-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)-2-methylpropanamide
PubChem CID93129791
Molecular FormulaC22H26FN3O3S
Molecular Weight431.53 g/mol
Exact Mass431.17
IUPAC NameN-[2-[(3S)-3-(2-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)-2-methylpropanamide
SMILESCOCCN(CC(=O)N1N=C(c2cccs2)C[C@H]1c1ccccc1F)C(=O)C(C)C
InChIInChI=1S/C22H26FN3O3S/c1-15(2)22(28)25(10-11-29-3)14-21(27)26-19(16-7-4-5-8-17(16)23)13-18(24-26)20-9-6-12-30-20/h4-9,12,15,19H,10-11,13-14H2,1-3H3/t19-/m0/s1
InChIKeyOTTJCIDCICYQPQ-IBGZPJMESA-N
XLogP3.70
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[3-(2-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)-3,3-dimethylbutanamide
CID 83284129
2-chloro-N-[2-[(3R)-3-(2-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
CID 93129796
2-fluoro-N-(2-methoxyethyl)-N-[2-[(3S)-3-(2-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide
CID 93131158
N-[2-[3-(2-fluorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)-2-methylpropanamide
CID 51068023
N-[2-[(3R)-3-(2-chlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)acetamide
CID 93130971
N-[2-[(3S)-3-(2-chlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)-3,3-dimethylbutanamide
CID 93130982
N-[2-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)acetamide
CID 93131072
N-[2-[(3S)-3-(2-fluorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)thiophene-2-carboxamide
CID 93133402
N-[2-[(3S)-3-(2-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-methoxy-N-methylbenzamide
CID 93129823
N-(2-methoxyethyl)-N-[2-[(3R)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]propanamide
CID 93129615
N-(2-methoxyethyl)-N-[2-[(3S)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]propanamide
CID 93129614
1-[2-[3-(2-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propan-2-ylurea
CID 83280575

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-3-(2-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)-2-methylpropanamide?
The IUPAC name of N-[2-[(3S)-3-(2-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)-2-methylpropanamide (CID 93129791) is N-[2-[(3S)-3-(2-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)-2-methylpropanamide.
What is the SMILES notation for N-[2-[(3S)-3-(2-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)-2-methylpropanamide?
The canonical SMILES for N-[2-[(3S)-3-(2-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)-2-methylpropanamide is COCCN(CC(=O)N1N=C(c2cccs2)C[C@H]1c1ccccc1F)C(=O)C(C)C.
What is the InChIKey of N-[2-[(3S)-3-(2-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)-2-methylpropanamide?
The InChIKey is OTTJCIDCICYQPQ-IBGZPJMESA-N. The full InChI is InChI=1S/C22H26FN3O3S/c1-15(2)22(28)25(10-11-29-3)14-21(27)26-19(16-7-4-5-8-17(16)23)13-18(24-26)20-9-6-12-30-20/h4-9,12,15,19H,10-11,13-14H2,1-3H3/t19-/m0/s1.
What are the key properties of N-[2-[(3S)-3-(2-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)-2-methylpropanamide?
N-[2-[(3S)-3-(2-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)-2-methylpropanamide has a molecular weight of 431.53 g/mol, XLogP of 3.70, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3S)-3-(2-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)-2-methylpropanamide is sourced from PubChem (CID 93129791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).