N-[(2S)-2-hydroxybutyl]-5-[(2-methoxyphenoxy)methyl]-1H-pyrazole-3-carboxamide

C16H21N3O4 — CID 95191354

IUPACN-[(2S)-2-hydroxybutyl]-5-[(2-methoxyphenoxy)methyl]-1H-pyrazole-3-carboxamide
SMILESCC[C@H](O)CNC(=O)c1cc(COc2ccccc2OC)[nH]n1
InChIInChI=1S/C16H21N3O4/c1-3-12(20)9-17-16(21)13-8-11(18-19-13)10-23-15-7-5-4-6-14(15)22-2/h4-8,12,20H,3,9-10H2,1-2H3,(H,17,21)(H,18,19)/t12-/m0/s1
InChIKeyBIYODYWWBQASOG-LBPRGKRZSA-N
MW319.36 g/mol
LogP1.50
Rot. Bonds8

About N-[(2S)-2-hydroxybutyl]-5-[(2-methoxyphenoxy)methyl]-1H-pyrazole-3-carboxamide

N-[(2S)-2-hydroxybutyl]-5-[(2-methoxyphenoxy)methyl]-1H-pyrazole-3-carboxamide (PubChem CID 95191354) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is N-[(2S)-2-hydroxybutyl]-5-[(2-methoxyphenoxy)methyl]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-hydroxybutyl]-5-[(2-methoxyphenoxy)methyl]-1H-pyrazole-3-carboxamide
PubChem CID95191354
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC NameN-[(2S)-2-hydroxybutyl]-5-[(2-methoxyphenoxy)methyl]-1H-pyrazole-3-carboxamide
SMILESCC[C@H](O)CNC(=O)c1cc(COc2ccccc2OC)[nH]n1
InChIInChI=1S/C16H21N3O4/c1-3-12(20)9-17-16(21)13-8-11(18-19-13)10-23-15-7-5-4-6-14(15)22-2/h4-8,12,20H,3,9-10H2,1-2H3,(H,17,21)(H,18,19)/t12-/m0/s1
InChIKeyBIYODYWWBQASOG-LBPRGKRZSA-N
XLogP1.50
TPSA96.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-hydroxypropyl)-5-[(2-methoxyphenoxy)methyl]-1H-pyrazole-3-carboxamide
CID 56749610
N-(3-hydroxypropyl)-5-[(2-methoxyphenoxy)methyl]-1H-pyrazole-3-carboxamide
CID 56760151
5-[(2-methoxyphenoxy)methyl]-N-(2-phenylethyl)-1H-pyrazole-3-carboxamide
CID 56759334
5-[(2-methoxyphenoxy)methyl]-N-[1-(methylamino)-1-oxopropan-2-yl]-1H-pyrazole-3-carboxamide
CID 56872415
5-[(2-methoxyphenoxy)methyl]-N-[(5-methylthiophen-2-yl)methyl]-1H-pyrazole-3-carboxamide
CID 42148026
5-ethyl-N-[2-(2-methoxyphenyl)ethyl]-1H-pyrazole-3-carboxamide
CID 39431668
N-[(2,4-dihydroxyphenyl)methyl]-5-[(2-fluorophenoxy)methyl]-1H-pyrazole-3-carboxamide
CID 56744159
5-[(2-fluorophenoxy)methyl]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1H-pyrazole-3-carboxamide
CID 56755768
N-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]-5-[(2-methoxyphenoxy)methyl]-N-methyl-1H-pyrazole-3-carboxamide
CID 26401704
5-[(2-hydroxyphenoxy)methyl]-1H-pyrazole-3-carboxylic acid
CID 117215961
N-[(2S)-2-hydroxy-2-phenylethyl]-5-propyl-1H-pyrazole-3-carboxamide
CID 97118692
N-(2-acetamidoethyl)-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
CID 56755829

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-hydroxybutyl]-5-[(2-methoxyphenoxy)methyl]-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[(2S)-2-hydroxybutyl]-5-[(2-methoxyphenoxy)methyl]-1H-pyrazole-3-carboxamide (CID 95191354) is N-[(2S)-2-hydroxybutyl]-5-[(2-methoxyphenoxy)methyl]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[(2S)-2-hydroxybutyl]-5-[(2-methoxyphenoxy)methyl]-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[(2S)-2-hydroxybutyl]-5-[(2-methoxyphenoxy)methyl]-1H-pyrazole-3-carboxamide is CC[C@H](O)CNC(=O)c1cc(COc2ccccc2OC)[nH]n1.
What is the InChIKey of N-[(2S)-2-hydroxybutyl]-5-[(2-methoxyphenoxy)methyl]-1H-pyrazole-3-carboxamide?
The InChIKey is BIYODYWWBQASOG-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H21N3O4/c1-3-12(20)9-17-16(21)13-8-11(18-19-13)10-23-15-7-5-4-6-14(15)22-2/h4-8,12,20H,3,9-10H2,1-2H3,(H,17,21)(H,18,19)/t12-/m0/s1.
What are the key properties of N-[(2S)-2-hydroxybutyl]-5-[(2-methoxyphenoxy)methyl]-1H-pyrazole-3-carboxamide?
N-[(2S)-2-hydroxybutyl]-5-[(2-methoxyphenoxy)methyl]-1H-pyrazole-3-carboxamide has a molecular weight of 319.36 g/mol, XLogP of 1.50, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-hydroxybutyl]-5-[(2-methoxyphenoxy)methyl]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 95191354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).