N-[(1S)-2-amino-1-phenylethyl]-3-(2-hydroxy-2-methylpropoxy)-4-(1H-pyrazol-4-yl)benzamide

C22H26N4O3 — CID 118663001

IUPACN-[(1S)-2-amino-1-phenylethyl]-3-(2-hydroxy-2-methylpropoxy)-4-(1H-pyrazol-4-yl)benzamide
SMILESCC(C)(O)COc1cc(C(=O)N[C@H](CN)c2ccccc2)ccc1-c1cn[nH]c1
InChIInChI=1S/C22H26N4O3/c1-22(2,28)14-29-20-10-16(8-9-18(20)17-12-24-25-13-17)21(27)26-19(11-23)15-6-4-3-5-7-15/h3-10,12-13,19,28H,11,14,23H2,1-2H3,(H,24,25)(H,26,27)/t19-/m1/s1
InChIKeyOSDWJAUTLIVEOA-LJQANCHMSA-N
MW394.48 g/mol
LogP2.66
Rot. Bonds8

About N-[(1S)-2-amino-1-phenylethyl]-3-(2-hydroxy-2-methylpropoxy)-4-(1H-pyrazol-4-yl)benzamide

N-[(1S)-2-amino-1-phenylethyl]-3-(2-hydroxy-2-methylpropoxy)-4-(1H-pyrazol-4-yl)benzamide (PubChem CID 118663001) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is N-[(1S)-2-amino-1-phenylethyl]-3-(2-hydroxy-2-methylpropoxy)-4-(1H-pyrazol-4-yl)benzamide.

Molecular Properties

Compound NameN-[(1S)-2-amino-1-phenylethyl]-3-(2-hydroxy-2-methylpropoxy)-4-(1H-pyrazol-4-yl)benzamide
PubChem CID118663001
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC NameN-[(1S)-2-amino-1-phenylethyl]-3-(2-hydroxy-2-methylpropoxy)-4-(1H-pyrazol-4-yl)benzamide
SMILESCC(C)(O)COc1cc(C(=O)N[C@H](CN)c2ccccc2)ccc1-c1cn[nH]c1
InChIInChI=1S/C22H26N4O3/c1-22(2,28)14-29-20-10-16(8-9-18(20)17-12-24-25-13-17)21(27)26-19(11-23)15-6-4-3-5-7-15/h3-10,12-13,19,28H,11,14,23H2,1-2H3,(H,24,25)(H,26,27)/t19-/m1/s1
InChIKeyOSDWJAUTLIVEOA-LJQANCHMSA-N
XLogP2.66
TPSA113.26 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1S)-2-hydroxy-1-phenylethyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide
CID 85469696
3-methoxy-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-(1H-pyrazol-4-yl)benzamide
CID 90354217
N-[(1S)-2-amino-1-phenylethyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide
CID 90385099
3-chloro-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-(1H-pyrazol-4-yl)benzamide
CID 118662989
N-[(1R)-1-(3-methoxyphenyl)ethyl]-3-methyl-4-(1H-pyrazol-4-yl)benzamide
CID 118662999
2-fluoro-3-methoxy-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-(1H-pyrazol-4-yl)benzamide
CID 118663021
3-ethyl-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-(1H-pyrazol-4-yl)benzamide
CID 162670833
1-[(1S,2R,4R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-[2-methoxy-4-(1H-pyrazol-3-yl)phenyl]ethane-1,2-dione
CID 24995077
N-[(2-chlorophenyl)methyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide
CID 76070677
3-methoxy-N-[(3-methoxyphenyl)methyl]-4-(1H-pyrazol-4-yl)benzamide
CID 85470447
N-[(1R)-1-(3-methoxyphenyl)ethyl]-2-methyl-4-(1H-pyrazol-4-yl)benzamide
CID 90354057
3-methoxy-N-[(2-methoxyphenyl)methyl]-4-(1H-pyrazol-4-yl)benzamide
CID 90354129

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-amino-1-phenylethyl]-3-(2-hydroxy-2-methylpropoxy)-4-(1H-pyrazol-4-yl)benzamide?
The IUPAC name of N-[(1S)-2-amino-1-phenylethyl]-3-(2-hydroxy-2-methylpropoxy)-4-(1H-pyrazol-4-yl)benzamide (CID 118663001) is N-[(1S)-2-amino-1-phenylethyl]-3-(2-hydroxy-2-methylpropoxy)-4-(1H-pyrazol-4-yl)benzamide.
What is the SMILES notation for N-[(1S)-2-amino-1-phenylethyl]-3-(2-hydroxy-2-methylpropoxy)-4-(1H-pyrazol-4-yl)benzamide?
The canonical SMILES for N-[(1S)-2-amino-1-phenylethyl]-3-(2-hydroxy-2-methylpropoxy)-4-(1H-pyrazol-4-yl)benzamide is CC(C)(O)COc1cc(C(=O)N[C@H](CN)c2ccccc2)ccc1-c1cn[nH]c1.
What is the InChIKey of N-[(1S)-2-amino-1-phenylethyl]-3-(2-hydroxy-2-methylpropoxy)-4-(1H-pyrazol-4-yl)benzamide?
The InChIKey is OSDWJAUTLIVEOA-LJQANCHMSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-22(2,28)14-29-20-10-16(8-9-18(20)17-12-24-25-13-17)21(27)26-19(11-23)15-6-4-3-5-7-15/h3-10,12-13,19,28H,11,14,23H2,1-2H3,(H,24,25)(H,26,27)/t19-/m1/s1.
What are the key properties of N-[(1S)-2-amino-1-phenylethyl]-3-(2-hydroxy-2-methylpropoxy)-4-(1H-pyrazol-4-yl)benzamide?
N-[(1S)-2-amino-1-phenylethyl]-3-(2-hydroxy-2-methylpropoxy)-4-(1H-pyrazol-4-yl)benzamide has a molecular weight of 394.48 g/mol, XLogP of 2.66, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-amino-1-phenylethyl]-3-(2-hydroxy-2-methylpropoxy)-4-(1H-pyrazol-4-yl)benzamide is sourced from PubChem (CID 118663001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).