2-[2-[4-[[2-[[4-(5-benzamido-1-methylpyrazol-3-yl)phenyl]carbamoyl]phenyl]methoxymethyl]triazol-1-yl]ethoxy]ethylcarbamic acid

C33H34N8O6 — CID 170346170

IUPAC2-[2-[4-[[2-[[4-(5-benzamido-1-methylpyrazol-3-yl)phenyl]carbamoyl]phenyl]methoxymethyl]triazol-1-yl]ethoxy]ethylcarbamic acid
SMILESCn1nc(-c2ccc(NC(=O)c3ccccc3COCc3cn(CCOCCNC(=O)O)nn3)cc2)cc1NC(=O)c1ccccc1
InChIInChI=1S/C33H34N8O6/c1-40-30(36-31(42)24-7-3-2-4-8-24)19-29(38-40)23-11-13-26(14-12-23)35-32(43)28-10-6-5-9-25(28)21-47-22-27-20-41(39-37-27)16-18-46-17-15-34-33(44)45/h2-14,19-20,34H,15-18,21-22H2,1H3,(H,35,43)(H,36,42)(H,44,45)
InChIKeyQOHMBBAXMKTJAD-UHFFFAOYSA-N
MW638.69 g/mol
LogP4.18
Rot. Bonds15

About 2-[2-[4-[[2-[[4-(5-benzamido-1-methylpyrazol-3-yl)phenyl]carbamoyl]phenyl]methoxymethyl]triazol-1-yl]ethoxy]ethylcarbamic acid

2-[2-[4-[[2-[[4-(5-benzamido-1-methylpyrazol-3-yl)phenyl]carbamoyl]phenyl]methoxymethyl]triazol-1-yl]ethoxy]ethylcarbamic acid (PubChem CID 170346170) has the molecular formula C33H34N8O6 and a molecular weight of 638.69 g/mol. Its IUPAC name is 2-[2-[4-[[2-[[4-(5-benzamido-1-methylpyrazol-3-yl)phenyl]carbamoyl]phenyl]methoxymethyl]triazol-1-yl]ethoxy]ethylcarbamic acid.

Molecular Properties

Compound Name2-[2-[4-[[2-[[4-(5-benzamido-1-methylpyrazol-3-yl)phenyl]carbamoyl]phenyl]methoxymethyl]triazol-1-yl]ethoxy]ethylcarbamic acid
PubChem CID170346170
Molecular FormulaC33H34N8O6
Molecular Weight638.69 g/mol
Exact Mass638.26
IUPAC Name2-[2-[4-[[2-[[4-(5-benzamido-1-methylpyrazol-3-yl)phenyl]carbamoyl]phenyl]methoxymethyl]triazol-1-yl]ethoxy]ethylcarbamic acid
SMILESCn1nc(-c2ccc(NC(=O)c3ccccc3COCc3cn(CCOCCNC(=O)O)nn3)cc2)cc1NC(=O)c1ccccc1
InChIInChI=1S/C33H34N8O6/c1-40-30(36-31(42)24-7-3-2-4-8-24)19-29(38-40)23-11-13-26(14-12-23)35-32(43)28-10-6-5-9-25(28)21-47-22-27-20-41(39-37-27)16-18-46-17-15-34-33(44)45/h2-14,19-20,34H,15-18,21-22H2,1H3,(H,35,43)(H,36,42)(H,44,45)
InChIKeyQOHMBBAXMKTJAD-UHFFFAOYSA-N
XLogP4.18
TPSA174.52 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.69
LogP ≤ 54.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-[5-[(3-benzoylbenzoyl)amino]-1-methylpyrazol-3-yl]phenyl]-2-(propoxymethyl)benzamide
CID 176857965
tert-butyl N-[2-[[2-[[4-[5-[(2-chlorobenzoyl)amino]-1-methylpyrazol-3-yl]phenyl]carbamoyl]phenyl]methoxy]ethyl]carbamate
CID 170596530
2-acetyl-N-[4-(5-benzamido-1-methylpyrazol-3-yl)phenyl]benzamide
CID 176857987
N-[4-(5-benzamido-1-methylpyrazol-3-yl)phenyl]-2-(4-methylphenyl)benzamide
CID 176857902
N-[3-(4-benzamidophenyl)-1-methylpyrazol-5-yl]-2-methoxybenzamide
CID 170346252
methyl 3-[[3-(4-benzamidophenyl)-1-methylpyrazol-5-yl]carbamoyl]benzoate
CID 170346238
N-[4-(5-benzamido-1-methylpyrazol-3-yl)phenyl]-4-(4-prop-2-ynoxybenzoyl)benzamide
CID 170346312
3-[2-[[4-(5-benzamido-1-methylpyrazol-3-yl)phenyl]carbamoyl]phenyl]prop-2-ynyl-tert-butylcarbamic acid
CID 170346165
N-[4-[5-[(2-chlorobenzoyl)amino]-1-methylpyrazol-3-yl]phenyl]-2-methylpyridine-3-carboxamide
CID 170346149
[3-[[1-methyl-3-[4-[(2-prop-2-ynoxybenzoyl)amino]phenyl]pyrazol-5-yl]carbamoyl]phenyl]iminoazanide
CID 176857983
[2-[[4-[5-[(3-ethynylbenzoyl)amino]-1-methylpyrazol-3-yl]phenyl]carbamoyl]phenyl]imino-iminoazanium
CID 176857977
methyl 3-[[3-[4-[(3-chloro-2-methylidenebut-3-enoyl)amino]phenyl]-1-methylpyrazol-5-yl]carbamoyl]benzoate
CID 170413534

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[[2-[[4-(5-benzamido-1-methylpyrazol-3-yl)phenyl]carbamoyl]phenyl]methoxymethyl]triazol-1-yl]ethoxy]ethylcarbamic acid?
The IUPAC name of 2-[2-[4-[[2-[[4-(5-benzamido-1-methylpyrazol-3-yl)phenyl]carbamoyl]phenyl]methoxymethyl]triazol-1-yl]ethoxy]ethylcarbamic acid (CID 170346170) is 2-[2-[4-[[2-[[4-(5-benzamido-1-methylpyrazol-3-yl)phenyl]carbamoyl]phenyl]methoxymethyl]triazol-1-yl]ethoxy]ethylcarbamic acid.
What is the SMILES notation for 2-[2-[4-[[2-[[4-(5-benzamido-1-methylpyrazol-3-yl)phenyl]carbamoyl]phenyl]methoxymethyl]triazol-1-yl]ethoxy]ethylcarbamic acid?
The canonical SMILES for 2-[2-[4-[[2-[[4-(5-benzamido-1-methylpyrazol-3-yl)phenyl]carbamoyl]phenyl]methoxymethyl]triazol-1-yl]ethoxy]ethylcarbamic acid is Cn1nc(-c2ccc(NC(=O)c3ccccc3COCc3cn(CCOCCNC(=O)O)nn3)cc2)cc1NC(=O)c1ccccc1.
What is the InChIKey of 2-[2-[4-[[2-[[4-(5-benzamido-1-methylpyrazol-3-yl)phenyl]carbamoyl]phenyl]methoxymethyl]triazol-1-yl]ethoxy]ethylcarbamic acid?
The InChIKey is QOHMBBAXMKTJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N8O6/c1-40-30(36-31(42)24-7-3-2-4-8-24)19-29(38-40)23-11-13-26(14-12-23)35-32(43)28-10-6-5-9-25(28)21-47-22-27-20-41(39-37-27)16-18-46-17-15-34-33(44)45/h2-14,19-20,34H,15-18,21-22H2,1H3,(H,35,43)(H,36,42)(H,44,45).
What are the key properties of 2-[2-[4-[[2-[[4-(5-benzamido-1-methylpyrazol-3-yl)phenyl]carbamoyl]phenyl]methoxymethyl]triazol-1-yl]ethoxy]ethylcarbamic acid?
2-[2-[4-[[2-[[4-(5-benzamido-1-methylpyrazol-3-yl)phenyl]carbamoyl]phenyl]methoxymethyl]triazol-1-yl]ethoxy]ethylcarbamic acid has a molecular weight of 638.69 g/mol, XLogP of 4.18, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[[2-[[4-(5-benzamido-1-methylpyrazol-3-yl)phenyl]carbamoyl]phenyl]methoxymethyl]triazol-1-yl]ethoxy]ethylcarbamic acid is sourced from PubChem (CID 170346170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).