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

C19H25N7O2+2 — CID 135566362

IUPAC1-cyclopropyl-3-[5-[6-(morpholin-4-ium-4-ylmethyl)-1H-benzimidazol-3-ium-2-yl]-1H-pyrazol-4-yl]urea
SMILESO=C(Nc1cn[nH]c1-c1[nH]c2cc(C[NH+]3CCOCC3)ccc2[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+2
InChIKeyLOLPPWBBNUVNQZ-UHFFFAOYSA-P
MW383.46 g/mol
LogP0.07
Rot. Bonds5

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

1-cyclopropyl-3-[5-[6-(morpholin-4-ium-4-ylmethyl)-1H-benzimidazol-3-ium-2-yl]-1H-pyrazol-4-yl]urea (PubChem CID 135566362) has the molecular formula C19H25N7O2+2 and a molecular weight of 383.46 g/mol. Its IUPAC name is 1-cyclopropyl-3-[5-[6-(morpholin-4-ium-4-ylmethyl)-1H-benzimidazol-3-ium-2-yl]-1H-pyrazol-4-yl]urea.

Molecular Properties

Compound Name1-cyclopropyl-3-[5-[6-(morpholin-4-ium-4-ylmethyl)-1H-benzimidazol-3-ium-2-yl]-1H-pyrazol-4-yl]urea
PubChem CID135566362
Molecular FormulaC19H25N7O2+2
Molecular Weight383.46 g/mol
Exact Mass383.21
IUPAC Name1-cyclopropyl-3-[5-[6-(morpholin-4-ium-4-ylmethyl)-1H-benzimidazol-3-ium-2-yl]-1H-pyrazol-4-yl]urea
SMILESO=C(Nc1cn[nH]c1-c1[nH]c2cc(C[NH+]3CCOCC3)ccc2[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+2
InChIKeyLOLPPWBBNUVNQZ-UHFFFAOYSA-P
XLogP0.07
TPSA113.41 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.46
LogP ≤ 50.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

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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-3-ium-2-yl]-1H-pyrazol-4-yl]urea?
The IUPAC name of 1-cyclopropyl-3-[5-[6-(morpholin-4-ium-4-ylmethyl)-1H-benzimidazol-3-ium-2-yl]-1H-pyrazol-4-yl]urea (CID 135566362) is 1-cyclopropyl-3-[5-[6-(morpholin-4-ium-4-ylmethyl)-1H-benzimidazol-3-ium-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-3-ium-2-yl]-1H-pyrazol-4-yl]urea?
The canonical SMILES for 1-cyclopropyl-3-[5-[6-(morpholin-4-ium-4-ylmethyl)-1H-benzimidazol-3-ium-2-yl]-1H-pyrazol-4-yl]urea is O=C(Nc1cn[nH]c1-c1[nH]c2cc(C[NH+]3CCOCC3)ccc2[nH+]1)NC1CC1.
What is the InChIKey of 1-cyclopropyl-3-[5-[6-(morpholin-4-ium-4-ylmethyl)-1H-benzimidazol-3-ium-2-yl]-1H-pyrazol-4-yl]urea?
The InChIKey is LOLPPWBBNUVNQZ-UHFFFAOYSA-P. 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+2.
What are the key properties of 1-cyclopropyl-3-[5-[6-(morpholin-4-ium-4-ylmethyl)-1H-benzimidazol-3-ium-2-yl]-1H-pyrazol-4-yl]urea?
1-cyclopropyl-3-[5-[6-(morpholin-4-ium-4-ylmethyl)-1H-benzimidazol-3-ium-2-yl]-1H-pyrazol-4-yl]urea has a molecular weight of 383.46 g/mol, XLogP of 0.07, 5 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[5-[6-(morpholin-4-ium-4-ylmethyl)-1H-benzimidazol-3-ium-2-yl]-1H-pyrazol-4-yl]urea is sourced from PubChem (CID 135566362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).