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

C29H29N5O4 — CID 70654613

IUPACphenyl N-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]carbamate
SMILESO=C(Nc1ccc(-c2cc(NC(=O)c3ccc(OCCN4CCCC4)cc3)n[nH]2)cc1)Oc1ccccc1
InChIInChI=1S/C29H29N5O4/c35-28(22-10-14-24(15-11-22)37-19-18-34-16-4-5-17-34)31-27-20-26(32-33-27)21-8-12-23(13-9-21)30-29(36)38-25-6-2-1-3-7-25/h1-3,6-15,20H,4-5,16-19H2,(H,30,36)(H2,31,32,33,35)
InChIKeyCOAWOLGBXJWLNS-UHFFFAOYSA-N
MW511.58 g/mol
LogP5.41
Rot. Bonds9

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

phenyl N-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]carbamate (PubChem CID 70654613) has the molecular formula C29H29N5O4 and a molecular weight of 511.58 g/mol. Its IUPAC name is phenyl N-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]carbamate.

Molecular Properties

Compound Namephenyl N-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]carbamate
PubChem CID70654613
Molecular FormulaC29H29N5O4
Molecular Weight511.58 g/mol
Exact Mass511.22
IUPAC Namephenyl N-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]carbamate
SMILESO=C(Nc1ccc(-c2cc(NC(=O)c3ccc(OCCN4CCCC4)cc3)n[nH]2)cc1)Oc1ccccc1
InChIInChI=1S/C29H29N5O4/c35-28(22-10-14-24(15-11-22)37-19-18-34-16-4-5-17-34)31-27-20-26(32-33-27)21-8-12-23(13-9-21)30-29(36)38-25-6-2-1-3-7-25/h1-3,6-15,20H,4-5,16-19H2,(H,30,36)(H2,31,32,33,35)
InChIKeyCOAWOLGBXJWLNS-UHFFFAOYSA-N
XLogP5.41
TPSA108.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.58
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of phenyl N-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]carbamate?
The IUPAC name of phenyl N-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]carbamate (CID 70654613) is phenyl N-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]carbamate.
What is the SMILES notation for phenyl N-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]carbamate?
The canonical SMILES for phenyl N-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]carbamate is O=C(Nc1ccc(-c2cc(NC(=O)c3ccc(OCCN4CCCC4)cc3)n[nH]2)cc1)Oc1ccccc1.
What is the InChIKey of phenyl N-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]carbamate?
The InChIKey is COAWOLGBXJWLNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O4/c35-28(22-10-14-24(15-11-22)37-19-18-34-16-4-5-17-34)31-27-20-26(32-33-27)21-8-12-23(13-9-21)30-29(36)38-25-6-2-1-3-7-25/h1-3,6-15,20H,4-5,16-19H2,(H,30,36)(H2,31,32,33,35).
What are the key properties of phenyl N-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]carbamate?
phenyl N-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]carbamate has a molecular weight of 511.58 g/mol, XLogP of 5.41, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]carbamate is sourced from PubChem (CID 70654613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).