1-[5-[6-(morpholin-4-ium-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-3-phenylurea

C22H24N7O2+ — CID 135566359

IUPAC1-[5-[6-(morpholin-4-ium-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1cn[nH]c1-c1nc2ccc(C[NH+]3CCOCC3)cc2[nH]1
InChIInChI=1S/C22H23N7O2/c30-22(24-16-4-2-1-3-5-16)27-19-13-23-28-20(19)21-25-17-7-6-15(12-18(17)26-21)14-29-8-10-31-11-9-29/h1-7,12-13H,8-11,14H2,(H,23,28)(H,25,26)(H2,24,27,30)/p+1
InChIKeySOTHNRIRXPUQEZ-UHFFFAOYSA-O
MW418.48 g/mol
LogP2.01
Rot. Bonds5

About 1-[5-[6-(morpholin-4-ium-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-3-phenylurea

1-[5-[6-(morpholin-4-ium-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-3-phenylurea (PubChem CID 135566359) has the molecular formula C22H24N7O2+ and a molecular weight of 418.48 g/mol. Its IUPAC name is 1-[5-[6-(morpholin-4-ium-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[5-[6-(morpholin-4-ium-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-3-phenylurea
PubChem CID135566359
Molecular FormulaC22H24N7O2+
Molecular Weight418.48 g/mol
Exact Mass418.20
IUPAC Name1-[5-[6-(morpholin-4-ium-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1cn[nH]c1-c1nc2ccc(C[NH+]3CCOCC3)cc2[nH]1
InChIInChI=1S/C22H23N7O2/c30-22(24-16-4-2-1-3-5-16)27-19-13-23-28-20(19)21-25-17-7-6-15(12-18(17)26-21)14-29-8-10-31-11-9-29/h1-7,12-13H,8-11,14H2,(H,23,28)(H,25,26)(H2,24,27,30)/p+1
InChIKeySOTHNRIRXPUQEZ-UHFFFAOYSA-O
XLogP2.01
TPSA112.16 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 52.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 135566358
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Frequently Asked Questions

What is the IUPAC name of 1-[5-[6-(morpholin-4-ium-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-3-phenylurea?
The IUPAC name of 1-[5-[6-(morpholin-4-ium-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-3-phenylurea (CID 135566359) is 1-[5-[6-(morpholin-4-ium-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-3-phenylurea.
What is the SMILES notation for 1-[5-[6-(morpholin-4-ium-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-3-phenylurea?
The canonical SMILES for 1-[5-[6-(morpholin-4-ium-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-3-phenylurea is O=C(Nc1ccccc1)Nc1cn[nH]c1-c1nc2ccc(C[NH+]3CCOCC3)cc2[nH]1.
What is the InChIKey of 1-[5-[6-(morpholin-4-ium-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-3-phenylurea?
The InChIKey is SOTHNRIRXPUQEZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H23N7O2/c30-22(24-16-4-2-1-3-5-16)27-19-13-23-28-20(19)21-25-17-7-6-15(12-18(17)26-21)14-29-8-10-31-11-9-29/h1-7,12-13H,8-11,14H2,(H,23,28)(H,25,26)(H2,24,27,30)/p+1.
What are the key properties of 1-[5-[6-(morpholin-4-ium-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-3-phenylurea?
1-[5-[6-(morpholin-4-ium-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-3-phenylurea has a molecular weight of 418.48 g/mol, XLogP of 2.01, 5 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[6-(morpholin-4-ium-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-3-phenylurea is sourced from PubChem (CID 135566359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).