N-[(1S)-1-(2-methoxyphenyl)ethyl]-2-[4-[(1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]acetamide

C25H31N5O2 — CID 97089117

IUPACN-[(1S)-1-(2-methoxyphenyl)ethyl]-2-[4-[(1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]acetamide
SMILESCOc1ccccc1[C@H](C)NC(=O)CN1CCN(Cc2cnn(-c3ccccc3)c2)CC1
InChIInChI=1S/C25H31N5O2/c1-20(23-10-6-7-11-24(23)32-2)27-25(31)19-29-14-12-28(13-15-29)17-21-16-26-30(18-21)22-8-4-3-5-9-22/h3-11,16,18,20H,12-15,17,19H2,1-2H3,(H,27,31)/t20-/m0/s1
InChIKeyKMZVURWAQQAEKT-FQEVSTJZSA-N
MW433.56 g/mol
LogP2.88
Rot. Bonds8

About N-[(1S)-1-(2-methoxyphenyl)ethyl]-2-[4-[(1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]acetamide

N-[(1S)-1-(2-methoxyphenyl)ethyl]-2-[4-[(1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]acetamide (PubChem CID 97089117) has the molecular formula C25H31N5O2 and a molecular weight of 433.56 g/mol. Its IUPAC name is N-[(1S)-1-(2-methoxyphenyl)ethyl]-2-[4-[(1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(2-methoxyphenyl)ethyl]-2-[4-[(1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]acetamide
PubChem CID97089117
Molecular FormulaC25H31N5O2
Molecular Weight433.56 g/mol
Exact Mass433.25
IUPAC NameN-[(1S)-1-(2-methoxyphenyl)ethyl]-2-[4-[(1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]acetamide
SMILESCOc1ccccc1[C@H](C)NC(=O)CN1CCN(Cc2cnn(-c3ccccc3)c2)CC1
InChIInChI=1S/C25H31N5O2/c1-20(23-10-6-7-11-24(23)32-2)27-25(31)19-29-14-12-28(13-15-29)17-21-16-26-30(18-21)22-8-4-3-5-9-22/h3-11,16,18,20H,12-15,17,19H2,1-2H3,(H,27,31)/t20-/m0/s1
InChIKeyKMZVURWAQQAEKT-FQEVSTJZSA-N
XLogP2.88
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(2-methoxyphenyl)ethyl]-2-[4-[(1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]acetamide
CID 71932804
N-[1-(2-methoxyphenyl)ethyl]-2-(1-phenylpyrazol-4-yl)acetamide
CID 16622310
N-[1-(2,4-dimethoxyphenyl)ethyl]-2-(1-phenylpyrazol-4-yl)acetamide
CID 134053810
N-[1-(2-methoxyphenyl)ethyl]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetamide
CID 55477021
2-[4-[(1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]acetic acid
CID 119135361
N-[(1R)-1-(2-methoxyphenyl)ethyl]-2-(4-methylpyrazol-1-yl)acetamide
CID 94200377
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-[1-(2-methoxyphenyl)ethyl]acetamide
CID 112771056
2-[4-(hydroxymethyl)piperidin-1-yl]-N-[1-(2-methoxyphenyl)ethyl]acetamide
CID 110891543
N-[1-(2-chlorophenyl)ethyl]-2-(1-phenylpyrazol-4-yl)acetamide
CID 18146630
2-[4-(2-fluorophenyl)piperazin-1-yl]-N-[1-(2-methoxyphenyl)ethyl]acetamide
CID 60512330
methyl 2-[3-[4-[(1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]propanoylamino]acetate
CID 71931745
2-phenylmethoxy-1-[4-[(1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 86955131

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2-methoxyphenyl)ethyl]-2-[4-[(1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]acetamide?
The IUPAC name of N-[(1S)-1-(2-methoxyphenyl)ethyl]-2-[4-[(1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]acetamide (CID 97089117) is N-[(1S)-1-(2-methoxyphenyl)ethyl]-2-[4-[(1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-[(1S)-1-(2-methoxyphenyl)ethyl]-2-[4-[(1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-[(1S)-1-(2-methoxyphenyl)ethyl]-2-[4-[(1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]acetamide is COc1ccccc1[C@H](C)NC(=O)CN1CCN(Cc2cnn(-c3ccccc3)c2)CC1.
What is the InChIKey of N-[(1S)-1-(2-methoxyphenyl)ethyl]-2-[4-[(1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]acetamide?
The InChIKey is KMZVURWAQQAEKT-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H31N5O2/c1-20(23-10-6-7-11-24(23)32-2)27-25(31)19-29-14-12-28(13-15-29)17-21-16-26-30(18-21)22-8-4-3-5-9-22/h3-11,16,18,20H,12-15,17,19H2,1-2H3,(H,27,31)/t20-/m0/s1.
What are the key properties of N-[(1S)-1-(2-methoxyphenyl)ethyl]-2-[4-[(1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]acetamide?
N-[(1S)-1-(2-methoxyphenyl)ethyl]-2-[4-[(1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]acetamide has a molecular weight of 433.56 g/mol, XLogP of 2.88, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2-methoxyphenyl)ethyl]-2-[4-[(1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 97089117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).