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

C19H24N7O2+ — CID 135566363

IUPAC1-cyclopropyl-3-[5-[6-(morpholin-4-ium-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea
SMILESO=C(Nc1cn[nH]c1-c1nc2ccc(C[NH+]3CCOCC3)cc2[nH]1)NC1CC1
InChIInChI=1S/C19H23N7O2/c27-19(21-13-2-3-13)24-16-10-20-25-17(16)18-22-14-4-1-12(9-15(14)23-18)11-26-5-7-28-8-6-26/h1,4,9-10,13H,2-3,5-8,11H2,(H,20,25)(H,22,23)(H2,21,24,27)/p+1
InChIKeyLOLPPWBBNUVNQZ-UHFFFAOYSA-O
MW382.45 g/mol
LogP0.65
Rot. Bonds5

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

1-cyclopropyl-3-[5-[6-(morpholin-4-ium-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea (PubChem CID 135566363) has the molecular formula C19H24N7O2+ and a molecular weight of 382.45 g/mol. Its IUPAC name is 1-cyclopropyl-3-[5-[6-(morpholin-4-ium-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea.

Molecular Properties

Compound Name1-cyclopropyl-3-[5-[6-(morpholin-4-ium-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea
PubChem CID135566363
Molecular FormulaC19H24N7O2+
Molecular Weight382.45 g/mol
Exact Mass382.20
IUPAC Name1-cyclopropyl-3-[5-[6-(morpholin-4-ium-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea
SMILESO=C(Nc1cn[nH]c1-c1nc2ccc(C[NH+]3CCOCC3)cc2[nH]1)NC1CC1
InChIInChI=1S/C19H23N7O2/c27-19(21-13-2-3-13)24-16-10-20-25-17(16)18-22-14-4-1-12(9-15(14)23-18)11-26-5-7-28-8-6-26/h1,4,9-10,13H,2-3,5-8,11H2,(H,20,25)(H,22,23)(H2,21,24,27)/p+1
InChIKeyLOLPPWBBNUVNQZ-UHFFFAOYSA-O
XLogP0.65
TPSA112.16 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 50.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[5-[6-(morpholin-4-ium-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea?
The IUPAC name of 1-cyclopropyl-3-[5-[6-(morpholin-4-ium-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea (CID 135566363) is 1-cyclopropyl-3-[5-[6-(morpholin-4-ium-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea.
What is the SMILES notation for 1-cyclopropyl-3-[5-[6-(morpholin-4-ium-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea?
The canonical SMILES for 1-cyclopropyl-3-[5-[6-(morpholin-4-ium-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea is O=C(Nc1cn[nH]c1-c1nc2ccc(C[NH+]3CCOCC3)cc2[nH]1)NC1CC1.
What is the InChIKey of 1-cyclopropyl-3-[5-[6-(morpholin-4-ium-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea?
The InChIKey is LOLPPWBBNUVNQZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H23N7O2/c27-19(21-13-2-3-13)24-16-10-20-25-17(16)18-22-14-4-1-12(9-15(14)23-18)11-26-5-7-28-8-6-26/h1,4,9-10,13H,2-3,5-8,11H2,(H,20,25)(H,22,23)(H2,21,24,27)/p+1.
What are the key properties of 1-cyclopropyl-3-[5-[6-(morpholin-4-ium-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea?
1-cyclopropyl-3-[5-[6-(morpholin-4-ium-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea has a molecular weight of 382.45 g/mol, XLogP of 0.65, 5 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[5-[6-(morpholin-4-ium-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea is sourced from PubChem (CID 135566363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).