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

C31H33N5O4 — CID 70654492

IUPACbenzyl N-[[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate
SMILESO=C(NCc1ccc(-c2cc(NC(=O)c3ccc(OCCN4CCCC4)cc3)n[nH]2)cc1)OCc1ccccc1
InChIInChI=1S/C31H33N5O4/c37-30(26-12-14-27(15-13-26)39-19-18-36-16-4-5-17-36)33-29-20-28(34-35-29)25-10-8-23(9-11-25)21-32-31(38)40-22-24-6-2-1-3-7-24/h1-3,6-15,20H,4-5,16-19,21-22H2,(H,32,38)(H2,33,34,35,37)
InChIKeyMWOBEOJMSDHMFO-UHFFFAOYSA-N
MW539.64 g/mol
LogP5.23
Rot. Bonds11

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

benzyl N-[[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate (PubChem CID 70654492) has the molecular formula C31H33N5O4 and a molecular weight of 539.64 g/mol. Its IUPAC name is benzyl N-[[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate
PubChem CID70654492
Molecular FormulaC31H33N5O4
Molecular Weight539.64 g/mol
Exact Mass539.25
IUPAC Namebenzyl N-[[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate
SMILESO=C(NCc1ccc(-c2cc(NC(=O)c3ccc(OCCN4CCCC4)cc3)n[nH]2)cc1)OCc1ccccc1
InChIInChI=1S/C31H33N5O4/c37-30(26-12-14-27(15-13-26)39-19-18-36-16-4-5-17-36)33-29-20-28(34-35-29)25-10-8-23(9-11-25)21-32-31(38)40-22-24-6-2-1-3-7-24/h1-3,6-15,20H,4-5,16-19,21-22H2,(H,32,38)(H2,33,34,35,37)
InChIKeyMWOBEOJMSDHMFO-UHFFFAOYSA-N
XLogP5.23
TPSA108.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.64
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate?
The IUPAC name of benzyl N-[[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate (CID 70654492) is benzyl N-[[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate.
What is the SMILES notation for benzyl N-[[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate?
The canonical SMILES for benzyl N-[[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate is O=C(NCc1ccc(-c2cc(NC(=O)c3ccc(OCCN4CCCC4)cc3)n[nH]2)cc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate?
The InChIKey is MWOBEOJMSDHMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O4/c37-30(26-12-14-27(15-13-26)39-19-18-36-16-4-5-17-36)33-29-20-28(34-35-29)25-10-8-23(9-11-25)21-32-31(38)40-22-24-6-2-1-3-7-24/h1-3,6-15,20H,4-5,16-19,21-22H2,(H,32,38)(H2,33,34,35,37).
What are the key properties of benzyl N-[[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate?
benzyl N-[[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate has a molecular weight of 539.64 g/mol, XLogP of 5.23, 11 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-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 70654492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).