2-[4-[[[4-(2-methoxyphenyl)-3-(1-methylpyrazol-4-yl)phenyl]carbamoylamino]methyl]phenyl]acetic acid

C27H26N4O4 — CID 157347602

IUPAC2-[4-[[[4-(2-methoxyphenyl)-3-(1-methylpyrazol-4-yl)phenyl]carbamoylamino]methyl]phenyl]acetic acid
SMILESCOc1ccccc1-c1ccc(NC(=O)NCc2ccc(CC(=O)O)cc2)cc1-c1cnn(C)c1
InChIInChI=1S/C27H26N4O4/c1-31-17-20(16-29-31)24-14-21(11-12-22(24)23-5-3-4-6-25(23)35-2)30-27(34)28-15-19-9-7-18(8-10-19)13-26(32)33/h3-12,14,16-17H,13,15H2,1-2H3,(H,32,33)(H2,28,30,34)
InChIKeyYKFQETNIFRAWJP-UHFFFAOYSA-N
MW470.53 g/mol
LogP4.71
Rot. Bonds8

About 2-[4-[[[4-(2-methoxyphenyl)-3-(1-methylpyrazol-4-yl)phenyl]carbamoylamino]methyl]phenyl]acetic acid

2-[4-[[[4-(2-methoxyphenyl)-3-(1-methylpyrazol-4-yl)phenyl]carbamoylamino]methyl]phenyl]acetic acid (PubChem CID 157347602) has the molecular formula C27H26N4O4 and a molecular weight of 470.53 g/mol. Its IUPAC name is 2-[4-[[[4-(2-methoxyphenyl)-3-(1-methylpyrazol-4-yl)phenyl]carbamoylamino]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[[4-(2-methoxyphenyl)-3-(1-methylpyrazol-4-yl)phenyl]carbamoylamino]methyl]phenyl]acetic acid
PubChem CID157347602
Molecular FormulaC27H26N4O4
Molecular Weight470.53 g/mol
Exact Mass470.20
IUPAC Name2-[4-[[[4-(2-methoxyphenyl)-3-(1-methylpyrazol-4-yl)phenyl]carbamoylamino]methyl]phenyl]acetic acid
SMILESCOc1ccccc1-c1ccc(NC(=O)NCc2ccc(CC(=O)O)cc2)cc1-c1cnn(C)c1
InChIInChI=1S/C27H26N4O4/c1-31-17-20(16-29-31)24-14-21(11-12-22(24)23-5-3-4-6-25(23)35-2)30-27(34)28-15-19-9-7-18(8-10-19)13-26(32)33/h3-12,14,16-17H,13,15H2,1-2H3,(H,32,33)(H2,28,30,34)
InChIKeyYKFQETNIFRAWJP-UHFFFAOYSA-N
XLogP4.71
TPSA105.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[4-[[[4-(2-methoxyphenyl)-3-(1-methylpyrazol-4-yl)phenyl]carbamoylamino]methyl]phenyl]acetic acid with MolForge

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Related Compounds

1-(2-methoxyphenyl)-3-[4-(1-methylpyrazol-4-yl)phenyl]urea
CID 72547993
2-[4-[(1-methylpyrazol-4-yl)carbamoylamino]phenyl]acetic acid
CID 61199619
2-[2-[(1-methylpyrazol-4-yl)methylcarbamoylamino]phenyl]acetic acid
CID 62534232
1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-[[4-(pyridin-4-ylamino)phenyl]methyl]urea
CID 155966979
2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(1-methylpyrazol-4-yl)phenyl]-4-methoxyphenyl]acetic acid
CID 66607044
1-benzyl-3-[4-(4-methoxy-3-methylphenyl)phenyl]urea
CID 142000111
3-(2-methoxyphenyl)-N-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]methyl]-1H-pyrazole-5-carboxamide
CID 126851451
1-[2-(1-methylpyrazol-4-yl)phenyl]-3-phenylurea
CID 5111829
1-(4-methylphenyl)-3-[[5-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]urea
CID 121196495
1-(5-chloro-2-methoxyphenyl)-3-[[2-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]urea
CID 122275539
1-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-3-[(4-methylphenyl)methyl]urea
CID 12051287
1-benzyl-3-[5-(4-chloro-1-methylpyrazol-5-yl)-6-methoxy-3-pyridinyl]urea
CID 24889373

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[4-(2-methoxyphenyl)-3-(1-methylpyrazol-4-yl)phenyl]carbamoylamino]methyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[[[4-(2-methoxyphenyl)-3-(1-methylpyrazol-4-yl)phenyl]carbamoylamino]methyl]phenyl]acetic acid (CID 157347602) is 2-[4-[[[4-(2-methoxyphenyl)-3-(1-methylpyrazol-4-yl)phenyl]carbamoylamino]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[[4-(2-methoxyphenyl)-3-(1-methylpyrazol-4-yl)phenyl]carbamoylamino]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[[4-(2-methoxyphenyl)-3-(1-methylpyrazol-4-yl)phenyl]carbamoylamino]methyl]phenyl]acetic acid is COc1ccccc1-c1ccc(NC(=O)NCc2ccc(CC(=O)O)cc2)cc1-c1cnn(C)c1.
What is the InChIKey of 2-[4-[[[4-(2-methoxyphenyl)-3-(1-methylpyrazol-4-yl)phenyl]carbamoylamino]methyl]phenyl]acetic acid?
The InChIKey is YKFQETNIFRAWJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O4/c1-31-17-20(16-29-31)24-14-21(11-12-22(24)23-5-3-4-6-25(23)35-2)30-27(34)28-15-19-9-7-18(8-10-19)13-26(32)33/h3-12,14,16-17H,13,15H2,1-2H3,(H,32,33)(H2,28,30,34).
What are the key properties of 2-[4-[[[4-(2-methoxyphenyl)-3-(1-methylpyrazol-4-yl)phenyl]carbamoylamino]methyl]phenyl]acetic acid?
2-[4-[[[4-(2-methoxyphenyl)-3-(1-methylpyrazol-4-yl)phenyl]carbamoylamino]methyl]phenyl]acetic acid has a molecular weight of 470.53 g/mol, XLogP of 4.71, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[4-(2-methoxyphenyl)-3-(1-methylpyrazol-4-yl)phenyl]carbamoylamino]methyl]phenyl]acetic acid is sourced from PubChem (CID 157347602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).