4-chloro-N-[2-[[(2S)-2-hydroxy-2-(1-methylpyrazol-4-yl)acetyl]amino]ethyl]benzamide

C15H17ClN4O3 — CID 124843692

IUPAC4-chloro-N-[2-[[(2S)-2-hydroxy-2-(1-methylpyrazol-4-yl)acetyl]amino]ethyl]benzamide
SMILESCn1cc([C@H](O)C(=O)NCCNC(=O)c2ccc(Cl)cc2)cn1
InChIInChI=1S/C15H17ClN4O3/c1-20-9-11(8-19-20)13(21)15(23)18-7-6-17-14(22)10-2-4-12(16)5-3-10/h2-5,8-9,13,21H,6-7H2,1H3,(H,17,22)(H,18,23)/t13-/m0/s1
InChIKeyFBVNTOHUQKWBPC-ZDUSSCGKSA-N
MW336.78 g/mol
LogP0.65
Rot. Bonds6

About 4-chloro-N-[2-[[(2S)-2-hydroxy-2-(1-methylpyrazol-4-yl)acetyl]amino]ethyl]benzamide

4-chloro-N-[2-[[(2S)-2-hydroxy-2-(1-methylpyrazol-4-yl)acetyl]amino]ethyl]benzamide (PubChem CID 124843692) has the molecular formula C15H17ClN4O3 and a molecular weight of 336.78 g/mol. Its IUPAC name is 4-chloro-N-[2-[[(2S)-2-hydroxy-2-(1-methylpyrazol-4-yl)acetyl]amino]ethyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[2-[[(2S)-2-hydroxy-2-(1-methylpyrazol-4-yl)acetyl]amino]ethyl]benzamide
PubChem CID124843692
Molecular FormulaC15H17ClN4O3
Molecular Weight336.78 g/mol
Exact Mass336.10
IUPAC Name4-chloro-N-[2-[[(2S)-2-hydroxy-2-(1-methylpyrazol-4-yl)acetyl]amino]ethyl]benzamide
SMILESCn1cc([C@H](O)C(=O)NCCNC(=O)c2ccc(Cl)cc2)cn1
InChIInChI=1S/C15H17ClN4O3/c1-20-9-11(8-19-20)13(21)15(23)18-7-6-17-14(22)10-2-4-12(16)5-3-10/h2-5,8-9,13,21H,6-7H2,1H3,(H,17,22)(H,18,23)/t13-/m0/s1
InChIKeyFBVNTOHUQKWBPC-ZDUSSCGKSA-N
XLogP0.65
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.78
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[2-[[2-hydroxy-2-(1-methylpyrazol-4-yl)acetyl]amino]ethyl]benzamide
CID 119052107
4-chloro-N-[3-(4-methylpyrazol-1-yl)propyl]benzamide
CID 4862990
(4-chlorophenyl)-(1-methylpyrazol-4-yl)methanol
CID 61088026
(2S)-2-hydroxy-2-(1-methylpyrazol-4-yl)-N-[(4-phenoxyphenyl)methyl]acetamide
CID 100755605
N-[2-(2,4-dichlorophenyl)ethyl]-1-methylpyrazole-4-carboxamide
CID 9269519
2-[(4-chlorobenzoyl)amino]ethylcarbamic acid
CID 19741762
2-chloro-2-(1-methylpyrazol-4-yl)-N-propylacetamide
CID 62226071
1-[3-(4-chlorophenyl)propyl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea
CID 125130730
N-[2-[(4-chlorobenzoyl)amino]ethyl]-4-ethylbenzamide
CID 134039912
N-[(1R)-1-(4-chlorophenyl)-2-methoxyethyl]-1-methylpyrazole-4-carboxamide
CID 99836717
3-chloro-4-hydroxy-N-[2-(1-methylpyrazol-4-yl)ethyl]benzamide
CID 47291440
N-(2-acetamidoethyl)-2-amino-2-(1-methylpyrazol-4-yl)acetamide
CID 113279811

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[[(2S)-2-hydroxy-2-(1-methylpyrazol-4-yl)acetyl]amino]ethyl]benzamide?
The IUPAC name of 4-chloro-N-[2-[[(2S)-2-hydroxy-2-(1-methylpyrazol-4-yl)acetyl]amino]ethyl]benzamide (CID 124843692) is 4-chloro-N-[2-[[(2S)-2-hydroxy-2-(1-methylpyrazol-4-yl)acetyl]amino]ethyl]benzamide.
What is the SMILES notation for 4-chloro-N-[2-[[(2S)-2-hydroxy-2-(1-methylpyrazol-4-yl)acetyl]amino]ethyl]benzamide?
The canonical SMILES for 4-chloro-N-[2-[[(2S)-2-hydroxy-2-(1-methylpyrazol-4-yl)acetyl]amino]ethyl]benzamide is Cn1cc([C@H](O)C(=O)NCCNC(=O)c2ccc(Cl)cc2)cn1.
What is the InChIKey of 4-chloro-N-[2-[[(2S)-2-hydroxy-2-(1-methylpyrazol-4-yl)acetyl]amino]ethyl]benzamide?
The InChIKey is FBVNTOHUQKWBPC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H17ClN4O3/c1-20-9-11(8-19-20)13(21)15(23)18-7-6-17-14(22)10-2-4-12(16)5-3-10/h2-5,8-9,13,21H,6-7H2,1H3,(H,17,22)(H,18,23)/t13-/m0/s1.
What are the key properties of 4-chloro-N-[2-[[(2S)-2-hydroxy-2-(1-methylpyrazol-4-yl)acetyl]amino]ethyl]benzamide?
4-chloro-N-[2-[[(2S)-2-hydroxy-2-(1-methylpyrazol-4-yl)acetyl]amino]ethyl]benzamide has a molecular weight of 336.78 g/mol, XLogP of 0.65, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-[[(2S)-2-hydroxy-2-(1-methylpyrazol-4-yl)acetyl]amino]ethyl]benzamide is sourced from PubChem (CID 124843692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).