benzyl N-[[4-[3-[[4-(3-pyrrolidin-1-ylpropoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate

C32H35N5O4 — CID 70657170

IUPACbenzyl N-[[4-[3-[[4-(3-pyrrolidin-1-ylpropoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate
SMILESO=C(NCc1ccc(-c2cc(NC(=O)c3ccc(OCCCN4CCCC4)cc3)n[nH]2)cc1)OCc1ccccc1
InChIInChI=1S/C32H35N5O4/c38-31(27-13-15-28(16-14-27)40-20-6-19-37-17-4-5-18-37)34-30-21-29(35-36-30)26-11-9-24(10-12-26)22-33-32(39)41-23-25-7-2-1-3-8-25/h1-3,7-16,21H,4-6,17-20,22-23H2,(H,33,39)(H2,34,35,36,38)
InChIKeyJIJJAEDYERZRJB-UHFFFAOYSA-N
MW553.66 g/mol
LogP5.62
Rot. Bonds12

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

benzyl N-[[4-[3-[[4-(3-pyrrolidin-1-ylpropoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate (PubChem CID 70657170) has the molecular formula C32H35N5O4 and a molecular weight of 553.66 g/mol. Its IUPAC name is benzyl N-[[4-[3-[[4-(3-pyrrolidin-1-ylpropoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[[4-[3-[[4-(3-pyrrolidin-1-ylpropoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate
PubChem CID70657170
Molecular FormulaC32H35N5O4
Molecular Weight553.66 g/mol
Exact Mass553.27
IUPAC Namebenzyl N-[[4-[3-[[4-(3-pyrrolidin-1-ylpropoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate
SMILESO=C(NCc1ccc(-c2cc(NC(=O)c3ccc(OCCCN4CCCC4)cc3)n[nH]2)cc1)OCc1ccccc1
InChIInChI=1S/C32H35N5O4/c38-31(27-13-15-28(16-14-27)40-20-6-19-37-17-4-5-18-37)34-30-21-29(35-36-30)26-11-9-24(10-12-26)22-33-32(39)41-23-25-7-2-1-3-8-25/h1-3,7-16,21H,4-6,17-20,22-23H2,(H,33,39)(H2,34,35,36,38)
InChIKeyJIJJAEDYERZRJB-UHFFFAOYSA-N
XLogP5.62
TPSA108.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.66
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[[4-[3-[[4-(3-pyrrolidin-1-ylpropoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate?
The IUPAC name of benzyl N-[[4-[3-[[4-(3-pyrrolidin-1-ylpropoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate (CID 70657170) is benzyl N-[[4-[3-[[4-(3-pyrrolidin-1-ylpropoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate.
What is the SMILES notation for benzyl N-[[4-[3-[[4-(3-pyrrolidin-1-ylpropoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate?
The canonical SMILES for benzyl N-[[4-[3-[[4-(3-pyrrolidin-1-ylpropoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate is O=C(NCc1ccc(-c2cc(NC(=O)c3ccc(OCCCN4CCCC4)cc3)n[nH]2)cc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[[4-[3-[[4-(3-pyrrolidin-1-ylpropoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate?
The InChIKey is JIJJAEDYERZRJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N5O4/c38-31(27-13-15-28(16-14-27)40-20-6-19-37-17-4-5-18-37)34-30-21-29(35-36-30)26-11-9-24(10-12-26)22-33-32(39)41-23-25-7-2-1-3-8-25/h1-3,7-16,21H,4-6,17-20,22-23H2,(H,33,39)(H2,34,35,36,38).
What are the key properties of benzyl N-[[4-[3-[[4-(3-pyrrolidin-1-ylpropoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate?
benzyl N-[[4-[3-[[4-(3-pyrrolidin-1-ylpropoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate has a molecular weight of 553.66 g/mol, XLogP of 5.62, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[4-[3-[[4-(3-pyrrolidin-1-ylpropoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 70657170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).