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

C31H33N5O5 — CID 70655071

IUPACbenzyl-[[4-[3-[[4-(2-morpholin-4-ylethoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamic acid
SMILESO=C(Nc1cc(-c2ccc(CN(Cc3ccccc3)C(=O)O)cc2)[nH]n1)c1ccc(OCCN2CCOCC2)cc1
InChIInChI=1S/C31H33N5O5/c37-30(26-10-12-27(13-11-26)41-19-16-35-14-17-40-18-15-35)32-29-20-28(33-34-29)25-8-6-24(7-9-25)22-36(31(38)39)21-23-4-2-1-3-5-23/h1-13,20H,14-19,21-22H2,(H,38,39)(H2,32,33,34,37)
InChIKeyNBKCPDATTSFVSP-UHFFFAOYSA-N
MW555.64 g/mol
LogP4.72
Rot. Bonds11

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

benzyl-[[4-[3-[[4-(2-morpholin-4-ylethoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamic acid (PubChem CID 70655071) has the molecular formula C31H33N5O5 and a molecular weight of 555.64 g/mol. Its IUPAC name is benzyl-[[4-[3-[[4-(2-morpholin-4-ylethoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamic acid.

Molecular Properties

Compound Namebenzyl-[[4-[3-[[4-(2-morpholin-4-ylethoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamic acid
PubChem CID70655071
Molecular FormulaC31H33N5O5
Molecular Weight555.64 g/mol
Exact Mass555.25
IUPAC Namebenzyl-[[4-[3-[[4-(2-morpholin-4-ylethoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamic acid
SMILESO=C(Nc1cc(-c2ccc(CN(Cc3ccccc3)C(=O)O)cc2)[nH]n1)c1ccc(OCCN2CCOCC2)cc1
InChIInChI=1S/C31H33N5O5/c37-30(26-10-12-27(13-11-26)41-19-16-35-14-17-40-18-15-35)32-29-20-28(33-34-29)25-8-6-24(7-9-25)22-36(31(38)39)21-23-4-2-1-3-5-23/h1-13,20H,14-19,21-22H2,(H,38,39)(H2,32,33,34,37)
InChIKeyNBKCPDATTSFVSP-UHFFFAOYSA-N
XLogP4.72
TPSA120.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.64
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl 3-[4-[3-[[4-(2-morpholin-4-ylethoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]propanoate
CID 158697987
N-[5-[4-[[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]methyl]phenyl]-1H-pyrazol-3-yl]-4-(2-morpholin-4-ylethoxy)benzamide
CID 70654560
N-[5-[4-[[(5-butyl-1,2-oxazol-3-yl)carbamoylamino]methyl]phenyl]-1H-pyrazol-3-yl]-4-(2-morpholin-4-ylethoxy)benzamide
CID 71659225
ethyl 3-[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]propanoate;phenyl 3-[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]propanoate;phenyl 3-[4-[3-[[4-(2-morpholin-4-ylethoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]propanoate;phenyl 3-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]propanoate;pyridin-3-ylmethyl 3-[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]propanoate;pyridin-3-ylmethyl 3-[4-[3-[[4-(2-morpholin-4-ylethoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]propanoate;pyridin-3-ylmethyl 3-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]propanoate
CID 158283816
benzyl-[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]carbamic acid
CID 70654869
N-[5-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-1H-pyrazol-3-yl]-4-(2-pyrrolidin-1-ylethoxy)benzamide
CID 70655062
[4-[[benzyl(methyl)amino]methyl]phenyl]-[4-(3-morpholin-4-ylpropoxy)phenyl]methanone
CID 53231345
4-methoxy-N-[4-(2-morpholin-4-ylethoxy)phenyl]-3-phenylmethoxybenzamide
CID 141436173
N-[5-[4-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-1H-pyrazol-3-yl]-4-(3-pyrrolidin-1-ylpropoxy)benzamide
CID 70660510
N-benzyl-5-[4-(2-morpholin-4-ylethoxy)phenyl]pyridine-2-carboxamide
CID 98007458
N-benzyl-5-[4-(2-morpholin-4-ylethoxy)phenyl]pyridine-2-carboxamide;dihydrochloride
CID 163320860
4-[[3-(2-morpholin-4-ylethoxy)phenyl]methoxy]benzoic acid
CID 68727410

Frequently Asked Questions

What is the IUPAC name of benzyl-[[4-[3-[[4-(2-morpholin-4-ylethoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamic acid?
The IUPAC name of benzyl-[[4-[3-[[4-(2-morpholin-4-ylethoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamic acid (CID 70655071) is benzyl-[[4-[3-[[4-(2-morpholin-4-ylethoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamic acid.
What is the SMILES notation for benzyl-[[4-[3-[[4-(2-morpholin-4-ylethoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamic acid?
The canonical SMILES for benzyl-[[4-[3-[[4-(2-morpholin-4-ylethoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamic acid is O=C(Nc1cc(-c2ccc(CN(Cc3ccccc3)C(=O)O)cc2)[nH]n1)c1ccc(OCCN2CCOCC2)cc1.
What is the InChIKey of benzyl-[[4-[3-[[4-(2-morpholin-4-ylethoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamic acid?
The InChIKey is NBKCPDATTSFVSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O5/c37-30(26-10-12-27(13-11-26)41-19-16-35-14-17-40-18-15-35)32-29-20-28(33-34-29)25-8-6-24(7-9-25)22-36(31(38)39)21-23-4-2-1-3-5-23/h1-13,20H,14-19,21-22H2,(H,38,39)(H2,32,33,34,37).
What are the key properties of benzyl-[[4-[3-[[4-(2-morpholin-4-ylethoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamic acid?
benzyl-[[4-[3-[[4-(2-morpholin-4-ylethoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamic acid has a molecular weight of 555.64 g/mol, XLogP of 4.72, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[[4-[3-[[4-(2-morpholin-4-ylethoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamic acid is sourced from PubChem (CID 70655071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).