3-chloro-4-hydroxy-N-[[1-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-yl]methyl]benzamide

C17H21ClN4O2 — CID 56704399

IUPAC3-chloro-4-hydroxy-N-[[1-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-yl]methyl]benzamide
SMILESCc1cc(CN2CCC(CNC(=O)c3ccc(O)c(Cl)c3)C2)n[nH]1
InChIInChI=1S/C17H21ClN4O2/c1-11-6-14(21-20-11)10-22-5-4-12(9-22)8-19-17(24)13-2-3-16(23)15(18)7-13/h2-3,6-7,12,23H,4-5,8-10H2,1H3,(H,19,24)(H,20,21)
InChIKeyBHSDGACRERPWIU-UHFFFAOYSA-N
MW348.83 g/mol
LogP2.33
Rot. Bonds5

About 3-chloro-4-hydroxy-N-[[1-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-yl]methyl]benzamide

3-chloro-4-hydroxy-N-[[1-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-yl]methyl]benzamide (PubChem CID 56704399) has the molecular formula C17H21ClN4O2 and a molecular weight of 348.83 g/mol. Its IUPAC name is 3-chloro-4-hydroxy-N-[[1-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-yl]methyl]benzamide.

Molecular Properties

Compound Name3-chloro-4-hydroxy-N-[[1-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-yl]methyl]benzamide
PubChem CID56704399
Molecular FormulaC17H21ClN4O2
Molecular Weight348.83 g/mol
Exact Mass348.14
IUPAC Name3-chloro-4-hydroxy-N-[[1-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-yl]methyl]benzamide
SMILESCc1cc(CN2CCC(CNC(=O)c3ccc(O)c(Cl)c3)C2)n[nH]1
InChIInChI=1S/C17H21ClN4O2/c1-11-6-14(21-20-11)10-22-5-4-12(9-22)8-19-17(24)13-2-3-16(23)15(18)7-13/h2-3,6-7,12,23H,4-5,8-10H2,1H3,(H,19,24)(H,20,21)
InChIKeyBHSDGACRERPWIU-UHFFFAOYSA-N
XLogP2.33
TPSA81.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[(3R)-1-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 95194165
N-[[(3S)-1-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-yl]methyl]-1-phenylcyclopropane-1-carboxamide
CID 95222106
N-[[(3S)-1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]methyl]-2H-benzotriazole-5-carboxamide
CID 124750984
3-chloro-N-[(4-ethylcyclohexyl)methyl]-4-hydroxybenzamide
CID 47441341
N-[(1-ethylpiperidin-4-yl)methyl]-4-hydroxy-3-methylbenzamide
CID 103956695
4-bromo-N-[(1-ethylpyrrolidin-3-yl)methyl]-3-hydroxybenzamide
CID 103872708
4-bromo-3-chloro-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]benzamide
CID 124572243
3-chloro-4-hydroxy-N-(5-methyl-1H-pyrazol-3-yl)benzamide
CID 55031730
N-[[1-[(2,5-dimethylphenyl)methyl]pyrrolidin-3-yl]methyl]-4-hydroxybenzamide
CID 56707945
4-fluoro-N-[[1-[(3-propan-2-yl-1H-pyrazol-5-yl)methyl]piperidin-3-yl]methyl]benzamide
CID 45234160
4-(methylamino)-N-[[1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]methyl]benzamide
CID 56723382
3-chloro-4-hydroxy-N-(pyrrolidin-2-ylmethyl)benzamide
CID 62539853

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-hydroxy-N-[[1-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-yl]methyl]benzamide?
The IUPAC name of 3-chloro-4-hydroxy-N-[[1-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-yl]methyl]benzamide (CID 56704399) is 3-chloro-4-hydroxy-N-[[1-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-yl]methyl]benzamide.
What is the SMILES notation for 3-chloro-4-hydroxy-N-[[1-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-yl]methyl]benzamide?
The canonical SMILES for 3-chloro-4-hydroxy-N-[[1-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-yl]methyl]benzamide is Cc1cc(CN2CCC(CNC(=O)c3ccc(O)c(Cl)c3)C2)n[nH]1.
What is the InChIKey of 3-chloro-4-hydroxy-N-[[1-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-yl]methyl]benzamide?
The InChIKey is BHSDGACRERPWIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O2/c1-11-6-14(21-20-11)10-22-5-4-12(9-22)8-19-17(24)13-2-3-16(23)15(18)7-13/h2-3,6-7,12,23H,4-5,8-10H2,1H3,(H,19,24)(H,20,21).
What are the key properties of 3-chloro-4-hydroxy-N-[[1-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-yl]methyl]benzamide?
3-chloro-4-hydroxy-N-[[1-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-yl]methyl]benzamide has a molecular weight of 348.83 g/mol, XLogP of 2.33, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-hydroxy-N-[[1-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-yl]methyl]benzamide is sourced from PubChem (CID 56704399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).