[4-(1H-pyrazol-4-yl)-2-(pyrrolidin-2-ylmethoxy)phenyl] N-[(3-methoxyphenyl)methyl]carbamate

C23H26N4O4 — CID 45381062

IUPAC[4-(1H-pyrazol-4-yl)-2-(pyrrolidin-2-ylmethoxy)phenyl] N-[(3-methoxyphenyl)methyl]carbamate
SMILESCOc1cccc(CNC(=O)Oc2ccc(-c3cn[nH]c3)cc2OCC2CCCN2)c1
InChIInChI=1S/C23H26N4O4/c1-29-20-6-2-4-16(10-20)12-25-23(28)31-21-8-7-17(18-13-26-27-14-18)11-22(21)30-15-19-5-3-9-24-19/h2,4,6-8,10-11,13-14,19,24H,3,5,9,12,15H2,1H3,(H,25,28)(H,26,27)
InChIKeyAMBRYQJTEUDRQL-UHFFFAOYSA-N
MW422.49 g/mol
LogP3.50
Rot. Bonds8

About [4-(1H-pyrazol-4-yl)-2-(pyrrolidin-2-ylmethoxy)phenyl] N-[(3-methoxyphenyl)methyl]carbamate

[4-(1H-pyrazol-4-yl)-2-(pyrrolidin-2-ylmethoxy)phenyl] N-[(3-methoxyphenyl)methyl]carbamate (PubChem CID 45381062) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is [4-(1H-pyrazol-4-yl)-2-(pyrrolidin-2-ylmethoxy)phenyl] N-[(3-methoxyphenyl)methyl]carbamate.

Molecular Properties

Compound Name[4-(1H-pyrazol-4-yl)-2-(pyrrolidin-2-ylmethoxy)phenyl] N-[(3-methoxyphenyl)methyl]carbamate
PubChem CID45381062
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC Name[4-(1H-pyrazol-4-yl)-2-(pyrrolidin-2-ylmethoxy)phenyl] N-[(3-methoxyphenyl)methyl]carbamate
SMILESCOc1cccc(CNC(=O)Oc2ccc(-c3cn[nH]c3)cc2OCC2CCCN2)c1
InChIInChI=1S/C23H26N4O4/c1-29-20-6-2-4-16(10-20)12-25-23(28)31-21-8-7-17(18-13-26-27-14-18)11-22(21)30-15-19-5-3-9-24-19/h2,4,6-8,10-11,13-14,19,24H,3,5,9,12,15H2,1H3,(H,25,28)(H,26,27)
InChIKeyAMBRYQJTEUDRQL-UHFFFAOYSA-N
XLogP3.50
TPSA97.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(dimethylamino)-4-(1H-pyrazol-4-yl)phenyl] N-[(3-methoxyphenyl)methyl]carbamate
CID 68561768
(2S)-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 50944119
1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)-2-(trifluoromethyl)phenyl]urea
CID 68566487
1-[2-(4-hydroxycyclohexyl)oxy-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]urea;2,2,2-trifluoroacetic acid
CID 117077211
1-[2-(dimethylamino)ethyl]-3-[(3-methoxyphenyl)methyl]-1-[4-(1H-pyrazol-4-yl)phenyl]urea
CID 71654972
3-(1,4-diazepan-1-ylmethyl)-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide
CID 52933429
1-ethyl-1-[(3-methoxyphenyl)methyl]-3-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]urea
CID 68562576
(3-methoxyphenyl)methyl N-[2-(oxolan-3-yloxy)-4-(1H-pyrazol-4-yl)phenyl]carbamate
CID 68562613
N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)imidazo[1,2-a]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 117077597
(2S)-2-[(2-chloro-4-methoxyphenoxy)methyl]pyrrolidine
CID 28750046
2-[[3-(methoxymethyl)phenoxy]methyl]pyrrolidine
CID 63985573
(2R)-2-[[3-(methoxymethyl)phenoxy]methyl]pyrrolidine
CID 102820162

Frequently Asked Questions

What is the IUPAC name of [4-(1H-pyrazol-4-yl)-2-(pyrrolidin-2-ylmethoxy)phenyl] N-[(3-methoxyphenyl)methyl]carbamate?
The IUPAC name of [4-(1H-pyrazol-4-yl)-2-(pyrrolidin-2-ylmethoxy)phenyl] N-[(3-methoxyphenyl)methyl]carbamate (CID 45381062) is [4-(1H-pyrazol-4-yl)-2-(pyrrolidin-2-ylmethoxy)phenyl] N-[(3-methoxyphenyl)methyl]carbamate.
What is the SMILES notation for [4-(1H-pyrazol-4-yl)-2-(pyrrolidin-2-ylmethoxy)phenyl] N-[(3-methoxyphenyl)methyl]carbamate?
The canonical SMILES for [4-(1H-pyrazol-4-yl)-2-(pyrrolidin-2-ylmethoxy)phenyl] N-[(3-methoxyphenyl)methyl]carbamate is COc1cccc(CNC(=O)Oc2ccc(-c3cn[nH]c3)cc2OCC2CCCN2)c1.
What is the InChIKey of [4-(1H-pyrazol-4-yl)-2-(pyrrolidin-2-ylmethoxy)phenyl] N-[(3-methoxyphenyl)methyl]carbamate?
The InChIKey is AMBRYQJTEUDRQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4/c1-29-20-6-2-4-16(10-20)12-25-23(28)31-21-8-7-17(18-13-26-27-14-18)11-22(21)30-15-19-5-3-9-24-19/h2,4,6-8,10-11,13-14,19,24H,3,5,9,12,15H2,1H3,(H,25,28)(H,26,27).
What are the key properties of [4-(1H-pyrazol-4-yl)-2-(pyrrolidin-2-ylmethoxy)phenyl] N-[(3-methoxyphenyl)methyl]carbamate?
[4-(1H-pyrazol-4-yl)-2-(pyrrolidin-2-ylmethoxy)phenyl] N-[(3-methoxyphenyl)methyl]carbamate has a molecular weight of 422.49 g/mol, XLogP of 3.50, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1H-pyrazol-4-yl)-2-(pyrrolidin-2-ylmethoxy)phenyl] N-[(3-methoxyphenyl)methyl]carbamate is sourced from PubChem (CID 45381062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).