(3-methoxyphenyl)methyl N-[2-[2-(dimethylamino)ethoxy]-5-fluoro-4-(1H-pyrazol-4-yl)phenyl]carbamate

C22H25FN4O4 — CID 68564347

IUPAC(3-methoxyphenyl)methyl N-[2-[2-(dimethylamino)ethoxy]-5-fluoro-4-(1H-pyrazol-4-yl)phenyl]carbamate
SMILESCOc1cccc(COC(=O)Nc2cc(F)c(-c3cn[nH]c3)cc2OCCN(C)C)c1
InChIInChI=1S/C22H25FN4O4/c1-27(2)7-8-30-21-10-18(16-12-24-25-13-16)19(23)11-20(21)26-22(28)31-14-15-5-4-6-17(9-15)29-3/h4-6,9-13H,7-8,14H2,1-3H3,(H,24,25)(H,26,28)
InChIKeyAXFSVYMSLNPGCX-UHFFFAOYSA-N
MW428.46 g/mol
LogP3.91
Rot. Bonds9

About (3-methoxyphenyl)methyl N-[2-[2-(dimethylamino)ethoxy]-5-fluoro-4-(1H-pyrazol-4-yl)phenyl]carbamate

(3-methoxyphenyl)methyl N-[2-[2-(dimethylamino)ethoxy]-5-fluoro-4-(1H-pyrazol-4-yl)phenyl]carbamate (PubChem CID 68564347) has the molecular formula C22H25FN4O4 and a molecular weight of 428.46 g/mol. Its IUPAC name is (3-methoxyphenyl)methyl N-[2-[2-(dimethylamino)ethoxy]-5-fluoro-4-(1H-pyrazol-4-yl)phenyl]carbamate.

Molecular Properties

Compound Name(3-methoxyphenyl)methyl N-[2-[2-(dimethylamino)ethoxy]-5-fluoro-4-(1H-pyrazol-4-yl)phenyl]carbamate
PubChem CID68564347
Molecular FormulaC22H25FN4O4
Molecular Weight428.46 g/mol
Exact Mass428.19
IUPAC Name(3-methoxyphenyl)methyl N-[2-[2-(dimethylamino)ethoxy]-5-fluoro-4-(1H-pyrazol-4-yl)phenyl]carbamate
SMILESCOc1cccc(COC(=O)Nc2cc(F)c(-c3cn[nH]c3)cc2OCCN(C)C)c1
InChIInChI=1S/C22H25FN4O4/c1-27(2)7-8-30-21-10-18(16-12-24-25-13-16)19(23)11-20(21)26-22(28)31-14-15-5-4-6-17(9-15)29-3/h4-6,9-13H,7-8,14H2,1-3H3,(H,24,25)(H,26,28)
InChIKeyAXFSVYMSLNPGCX-UHFFFAOYSA-N
XLogP3.91
TPSA88.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-N-[2-[2-(dimethylamino)ethoxy]-5-fluoro-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
CID 124566172
(2R)-2-amino-N-[2-[2-(dimethylamino)ethoxy]-5-fluoro-4-(1H-pyrazol-4-yl)phenyl]-3-(3-fluorophenyl)propanamide;tris(2,2,2-trifluoroacetic acid)
CID 117075491
2-[2-(dimethylamino)ethoxy]-5-fluoro-N-[[1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]methyl]-4-(1H-pyrazol-4-yl)aniline;tetrakis(2,2,2-trifluoroacetic acid)
CID 117077522
(3-methoxyphenyl)methyl N-[2-(1H-imidazol-2-ylmethoxy)-4-(1H-pyrazol-4-yl)phenyl]carbamate
CID 68564263
(3-methoxyphenyl)methyl N-[2-(2-morpholin-4-ylethoxy)-4-(1H-pyrazol-4-yl)phenyl]carbamate;bis(2,2,2-trifluoroacetic acid)
CID 117076892
(3-methoxyphenyl)methyl N-[2-(oxolan-3-yloxy)-4-(1H-pyrazol-4-yl)phenyl]carbamate
CID 68562613
(3-methoxyphenyl)methyl N-[4-(1H-pyrazol-4-yl)-2-(2-pyrrolidin-1-ylethylsulfanyl)phenyl]carbamate
CID 68568081
N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-2-phenylacetamide
CID 90385244
3-[2-(2-hydroxyethoxy)-4-(1H-pyrazol-4-yl)phenyl]-1-(2-hydroxyethyl)-1-[(3-methoxyphenyl)methyl]urea
CID 68563409
1-(3-aminopropyl)-3-[2-(3-hydroxypropoxy)-4-(1H-pyrazol-4-yl)phenyl]-1-[(3-methoxyphenyl)methyl]urea
CID 68564066
1-(2-aminoethyl)-3-[2-(2-hydroxyethoxy)-4-(1H-pyrazol-4-yl)phenyl]-1-[(3-methoxyphenyl)methyl]urea;bis(2,2,2-trifluoroacetic acid)
CID 117077176
benzyl N-[2-[2-(dimethylamino)ethylamino]-4-(1H-pyrazol-4-yl)phenyl]carbamate
CID 68562142

Frequently Asked Questions

What is the IUPAC name of (3-methoxyphenyl)methyl N-[2-[2-(dimethylamino)ethoxy]-5-fluoro-4-(1H-pyrazol-4-yl)phenyl]carbamate?
The IUPAC name of (3-methoxyphenyl)methyl N-[2-[2-(dimethylamino)ethoxy]-5-fluoro-4-(1H-pyrazol-4-yl)phenyl]carbamate (CID 68564347) is (3-methoxyphenyl)methyl N-[2-[2-(dimethylamino)ethoxy]-5-fluoro-4-(1H-pyrazol-4-yl)phenyl]carbamate.
What is the SMILES notation for (3-methoxyphenyl)methyl N-[2-[2-(dimethylamino)ethoxy]-5-fluoro-4-(1H-pyrazol-4-yl)phenyl]carbamate?
The canonical SMILES for (3-methoxyphenyl)methyl N-[2-[2-(dimethylamino)ethoxy]-5-fluoro-4-(1H-pyrazol-4-yl)phenyl]carbamate is COc1cccc(COC(=O)Nc2cc(F)c(-c3cn[nH]c3)cc2OCCN(C)C)c1.
What is the InChIKey of (3-methoxyphenyl)methyl N-[2-[2-(dimethylamino)ethoxy]-5-fluoro-4-(1H-pyrazol-4-yl)phenyl]carbamate?
The InChIKey is AXFSVYMSLNPGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O4/c1-27(2)7-8-30-21-10-18(16-12-24-25-13-16)19(23)11-20(21)26-22(28)31-14-15-5-4-6-17(9-15)29-3/h4-6,9-13H,7-8,14H2,1-3H3,(H,24,25)(H,26,28).
What are the key properties of (3-methoxyphenyl)methyl N-[2-[2-(dimethylamino)ethoxy]-5-fluoro-4-(1H-pyrazol-4-yl)phenyl]carbamate?
(3-methoxyphenyl)methyl N-[2-[2-(dimethylamino)ethoxy]-5-fluoro-4-(1H-pyrazol-4-yl)phenyl]carbamate has a molecular weight of 428.46 g/mol, XLogP of 3.91, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxyphenyl)methyl N-[2-[2-(dimethylamino)ethoxy]-5-fluoro-4-(1H-pyrazol-4-yl)phenyl]carbamate is sourced from PubChem (CID 68564347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).