N'-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]butanediamide

C21H19N5O3 — CID 10157147

IUPACN'-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]butanediamide
SMILESCc1ccc2nc(-c3cn[nH]c3-c3cccc(NC(=O)CCC(N)=O)c3)oc2c1
InChIInChI=1S/C21H19N5O3/c1-12-5-6-16-17(9-12)29-21(25-16)15-11-23-26-20(15)13-3-2-4-14(10-13)24-19(28)8-7-18(22)27/h2-6,9-11H,7-8H2,1H3,(H2,22,27)(H,23,26)(H,24,28)
InChIKeyOONBVJSZODWQRD-UHFFFAOYSA-N
MW389.42 g/mol
LogP3.40
Rot. Bonds6

About N'-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]butanediamide

N'-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]butanediamide (PubChem CID 10157147) has the molecular formula C21H19N5O3 and a molecular weight of 389.42 g/mol. Its IUPAC name is N'-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]butanediamide.

Molecular Properties

Compound NameN'-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]butanediamide
PubChem CID10157147
Molecular FormulaC21H19N5O3
Molecular Weight389.42 g/mol
Exact Mass389.15
IUPAC NameN'-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]butanediamide
SMILESCc1ccc2nc(-c3cn[nH]c3-c3cccc(NC(=O)CCC(N)=O)c3)oc2c1
InChIInChI=1S/C21H19N5O3/c1-12-5-6-16-17(9-12)29-21(25-16)15-11-23-26-20(15)13-3-2-4-14(10-13)24-19(28)8-7-18(22)27/h2-6,9-11H,7-8H2,1H3,(H2,22,27)(H,23,26)(H,24,28)
InChIKeyOONBVJSZODWQRD-UHFFFAOYSA-N
XLogP3.40
TPSA126.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N'-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]butanediamide?
The IUPAC name of N'-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]butanediamide (CID 10157147) is N'-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]butanediamide.
What is the SMILES notation for N'-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]butanediamide?
The canonical SMILES for N'-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]butanediamide is Cc1ccc2nc(-c3cn[nH]c3-c3cccc(NC(=O)CCC(N)=O)c3)oc2c1.
What is the InChIKey of N'-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]butanediamide?
The InChIKey is OONBVJSZODWQRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3/c1-12-5-6-16-17(9-12)29-21(25-16)15-11-23-26-20(15)13-3-2-4-14(10-13)24-19(28)8-7-18(22)27/h2-6,9-11H,7-8H2,1H3,(H2,22,27)(H,23,26)(H,24,28).
What are the key properties of N'-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]butanediamide?
N'-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]butanediamide has a molecular weight of 389.42 g/mol, XLogP of 3.40, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]butanediamide is sourced from PubChem (CID 10157147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).