N-[(2S)-butan-2-yl]-N-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]propanamide

C25H30ClN3O3 — CID 93135372

IUPACN-[(2S)-butan-2-yl]-N-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]propanamide
SMILESCCC(=O)N(Cc1c(C)nn(-c2cccc(Cl)c2)c1Oc1ccc(OC)cc1)[C@@H](C)CC
InChIInChI=1S/C25H30ClN3O3/c1-6-17(3)28(24(30)7-2)16-23-18(4)27-29(20-10-8-9-19(26)15-20)25(23)32-22-13-11-21(31-5)12-14-22/h8-15,17H,6-7,16H2,1-5H3/t17-/m0/s1
InChIKeyAYUURIDXPGDNMZ-KRWDZBQOSA-N
MW455.99 g/mol
LogP6.17
Rot. Bonds9

About N-[(2S)-butan-2-yl]-N-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]propanamide

N-[(2S)-butan-2-yl]-N-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]propanamide (PubChem CID 93135372) has the molecular formula C25H30ClN3O3 and a molecular weight of 455.99 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-N-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]propanamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-N-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]propanamide
PubChem CID93135372
Molecular FormulaC25H30ClN3O3
Molecular Weight455.99 g/mol
Exact Mass455.20
IUPAC NameN-[(2S)-butan-2-yl]-N-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]propanamide
SMILESCCC(=O)N(Cc1c(C)nn(-c2cccc(Cl)c2)c1Oc1ccc(OC)cc1)[C@@H](C)CC
InChIInChI=1S/C25H30ClN3O3/c1-6-17(3)28(24(30)7-2)16-23-18(4)27-29(20-10-8-9-19(26)15-20)25(23)32-22-13-11-21(31-5)12-14-22/h8-15,17H,6-7,16H2,1-5H3/t17-/m0/s1
InChIKeyAYUURIDXPGDNMZ-KRWDZBQOSA-N
XLogP6.17
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.99
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-butan-2-yl-N-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-2-methylpropanamide
CID 51068380
1-butan-2-yl-1-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-3-propan-2-ylurea
CID 51068525
1-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-3-propan-2-yl-1-propylurea
CID 51068528
(2R)-1-[[(2R)-butan-2-yl]-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol
CID 98630856
(2S)-1-[[(2R)-butan-2-yl]-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol
CID 93217248
N-[(2S)-butan-2-yl]-4-chloro-N-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzamide
CID 93136014
N-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl]-N-cyclopropyl-4-methoxybenzamide
CID 51068442
N-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-N-cyclopropyl-3-fluorobenzamide
CID 51068388
N-benzyl-N-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl]-2-methylpropanamide
CID 51068428
1-benzyl-1-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-3-(2-methoxyphenyl)urea
CID 51068523
1-[[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-3-ethyl-1-propan-2-ylurea
CID 51069590
N-(2-methoxyethyl)-N-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]propanamide
CID 51069041

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-N-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]propanamide?
The IUPAC name of N-[(2S)-butan-2-yl]-N-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]propanamide (CID 93135372) is N-[(2S)-butan-2-yl]-N-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]propanamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-N-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]propanamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-N-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]propanamide is CCC(=O)N(Cc1c(C)nn(-c2cccc(Cl)c2)c1Oc1ccc(OC)cc1)[C@@H](C)CC.
What is the InChIKey of N-[(2S)-butan-2-yl]-N-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]propanamide?
The InChIKey is AYUURIDXPGDNMZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H30ClN3O3/c1-6-17(3)28(24(30)7-2)16-23-18(4)27-29(20-10-8-9-19(26)15-20)25(23)32-22-13-11-21(31-5)12-14-22/h8-15,17H,6-7,16H2,1-5H3/t17-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-N-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]propanamide?
N-[(2S)-butan-2-yl]-N-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]propanamide has a molecular weight of 455.99 g/mol, XLogP of 6.17, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-N-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]propanamide is sourced from PubChem (CID 93135372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).