N-[1-(3-chlorophenyl)-2-hydroxyethyl]-3-(oxan-4-yl)-2H-indazole-5-carboxamide

C21H22ClN3O3 — CID 127047026

IUPACN-[1-(3-chlorophenyl)-2-hydroxyethyl]-3-(oxan-4-yl)-2H-indazole-5-carboxamide
SMILESO=C(NC(CO)c1cccc(Cl)c1)c1ccc2n[nH]c(C3CCOCC3)c2c1
InChIInChI=1S/C21H22ClN3O3/c22-16-3-1-2-14(10-16)19(12-26)23-21(27)15-4-5-18-17(11-15)20(25-24-18)13-6-8-28-9-7-13/h1-5,10-11,13,19,26H,6-9,12H2,(H,23,27)(H,24,25)
InChIKeyQCFBVHCFUXZZKC-UHFFFAOYSA-N
MW399.88 g/mol
LogP3.57
Rot. Bonds5

About N-[1-(3-chlorophenyl)-2-hydroxyethyl]-3-(oxan-4-yl)-2H-indazole-5-carboxamide

N-[1-(3-chlorophenyl)-2-hydroxyethyl]-3-(oxan-4-yl)-2H-indazole-5-carboxamide (PubChem CID 127047026) has the molecular formula C21H22ClN3O3 and a molecular weight of 399.88 g/mol. Its IUPAC name is N-[1-(3-chlorophenyl)-2-hydroxyethyl]-3-(oxan-4-yl)-2H-indazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-(3-chlorophenyl)-2-hydroxyethyl]-3-(oxan-4-yl)-2H-indazole-5-carboxamide
PubChem CID127047026
Molecular FormulaC21H22ClN3O3
Molecular Weight399.88 g/mol
Exact Mass399.13
IUPAC NameN-[1-(3-chlorophenyl)-2-hydroxyethyl]-3-(oxan-4-yl)-2H-indazole-5-carboxamide
SMILESO=C(NC(CO)c1cccc(Cl)c1)c1ccc2n[nH]c(C3CCOCC3)c2c1
InChIInChI=1S/C21H22ClN3O3/c22-16-3-1-2-14(10-16)19(12-26)23-21(27)15-4-5-18-17(11-15)20(25-24-18)13-6-8-28-9-7-13/h1-5,10-11,13,19,26H,6-9,12H2,(H,23,27)(H,24,25)
InChIKeyQCFBVHCFUXZZKC-UHFFFAOYSA-N
XLogP3.57
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chlorophenyl)-2-hydroxyethyl]-3-(oxan-4-yl)-2H-indazole-5-carboxamide?
The IUPAC name of N-[1-(3-chlorophenyl)-2-hydroxyethyl]-3-(oxan-4-yl)-2H-indazole-5-carboxamide (CID 127047026) is N-[1-(3-chlorophenyl)-2-hydroxyethyl]-3-(oxan-4-yl)-2H-indazole-5-carboxamide.
What is the SMILES notation for N-[1-(3-chlorophenyl)-2-hydroxyethyl]-3-(oxan-4-yl)-2H-indazole-5-carboxamide?
The canonical SMILES for N-[1-(3-chlorophenyl)-2-hydroxyethyl]-3-(oxan-4-yl)-2H-indazole-5-carboxamide is O=C(NC(CO)c1cccc(Cl)c1)c1ccc2n[nH]c(C3CCOCC3)c2c1.
What is the InChIKey of N-[1-(3-chlorophenyl)-2-hydroxyethyl]-3-(oxan-4-yl)-2H-indazole-5-carboxamide?
The InChIKey is QCFBVHCFUXZZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O3/c22-16-3-1-2-14(10-16)19(12-26)23-21(27)15-4-5-18-17(11-15)20(25-24-18)13-6-8-28-9-7-13/h1-5,10-11,13,19,26H,6-9,12H2,(H,23,27)(H,24,25).
What are the key properties of N-[1-(3-chlorophenyl)-2-hydroxyethyl]-3-(oxan-4-yl)-2H-indazole-5-carboxamide?
N-[1-(3-chlorophenyl)-2-hydroxyethyl]-3-(oxan-4-yl)-2H-indazole-5-carboxamide has a molecular weight of 399.88 g/mol, XLogP of 3.57, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chlorophenyl)-2-hydroxyethyl]-3-(oxan-4-yl)-2H-indazole-5-carboxamide is sourced from PubChem (CID 127047026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).