benzyl N-[[4-[3-[[4-(2-morpholin-4-ylethoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate

C31H33N5O5 — CID 70655070

IUPACbenzyl N-[[4-[3-[[4-(2-morpholin-4-ylethoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate
SMILESO=C(NCc1ccc(-c2cc(NC(=O)c3ccc(OCCN4CCOCC4)cc3)n[nH]2)cc1)OCc1ccccc1
InChIInChI=1S/C31H33N5O5/c37-30(26-10-12-27(13-11-26)40-19-16-36-14-17-39-18-15-36)33-29-20-28(34-35-29)25-8-6-23(7-9-25)21-32-31(38)41-22-24-4-2-1-3-5-24/h1-13,20H,14-19,21-22H2,(H,32,38)(H2,33,34,35,37)
InChIKeyJHEAOACIBKNBHF-UHFFFAOYSA-N
MW555.64 g/mol
LogP4.47
Rot. Bonds11

About benzyl N-[[4-[3-[[4-(2-morpholin-4-ylethoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate

benzyl N-[[4-[3-[[4-(2-morpholin-4-ylethoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate (PubChem CID 70655070) has the molecular formula C31H33N5O5 and a molecular weight of 555.64 g/mol. Its IUPAC name is benzyl N-[[4-[3-[[4-(2-morpholin-4-ylethoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[[4-[3-[[4-(2-morpholin-4-ylethoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate
PubChem CID70655070
Molecular FormulaC31H33N5O5
Molecular Weight555.64 g/mol
Exact Mass555.25
IUPAC Namebenzyl N-[[4-[3-[[4-(2-morpholin-4-ylethoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate
SMILESO=C(NCc1ccc(-c2cc(NC(=O)c3ccc(OCCN4CCOCC4)cc3)n[nH]2)cc1)OCc1ccccc1
InChIInChI=1S/C31H33N5O5/c37-30(26-10-12-27(13-11-26)40-19-16-36-14-17-39-18-15-36)33-29-20-28(34-35-29)25-8-6-23(7-9-25)21-32-31(38)41-22-24-4-2-1-3-5-24/h1-13,20H,14-19,21-22H2,(H,32,38)(H2,33,34,35,37)
InChIKeyJHEAOACIBKNBHF-UHFFFAOYSA-N
XLogP4.47
TPSA117.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.64
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[[4-[3-[[4-(2-morpholin-4-ylethoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate?
The IUPAC name of benzyl N-[[4-[3-[[4-(2-morpholin-4-ylethoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate (CID 70655070) is benzyl N-[[4-[3-[[4-(2-morpholin-4-ylethoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate.
What is the SMILES notation for benzyl N-[[4-[3-[[4-(2-morpholin-4-ylethoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate?
The canonical SMILES for benzyl N-[[4-[3-[[4-(2-morpholin-4-ylethoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate is O=C(NCc1ccc(-c2cc(NC(=O)c3ccc(OCCN4CCOCC4)cc3)n[nH]2)cc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[[4-[3-[[4-(2-morpholin-4-ylethoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate?
The InChIKey is JHEAOACIBKNBHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O5/c37-30(26-10-12-27(13-11-26)40-19-16-36-14-17-39-18-15-36)33-29-20-28(34-35-29)25-8-6-23(7-9-25)21-32-31(38)41-22-24-4-2-1-3-5-24/h1-13,20H,14-19,21-22H2,(H,32,38)(H2,33,34,35,37).
What are the key properties of benzyl N-[[4-[3-[[4-(2-morpholin-4-ylethoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate?
benzyl N-[[4-[3-[[4-(2-morpholin-4-ylethoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate has a molecular weight of 555.64 g/mol, XLogP of 4.47, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[4-[3-[[4-(2-morpholin-4-ylethoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 70655070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).