1-[4-(3,4-dihydropyrazol-2-yl)-6-[2-oxo-1-(oxolan-2-ylmethyl)-4-pyridinyl]-1H-benzimidazol-2-yl]-3-ethylurea

C23H27N7O3 — CID 67764883

IUPAC1-[4-(3,4-dihydropyrazol-2-yl)-6-[2-oxo-1-(oxolan-2-ylmethyl)-4-pyridinyl]-1H-benzimidazol-2-yl]-3-ethylurea
SMILESCCNC(=O)Nc1nc2c(N3CCC=N3)cc(-c3ccn(CC4CCCO4)c(=O)c3)cc2[nH]1
InChIInChI=1S/C23H27N7O3/c1-2-24-23(32)28-22-26-18-11-16(12-19(21(18)27-22)30-8-4-7-25-30)15-6-9-29(20(31)13-15)14-17-5-3-10-33-17/h6-7,9,11-13,17H,2-5,8,10,14H2,1H3,(H3,24,26,27,28,32)
InChIKeyKVMOMAJOLCUPJU-UHFFFAOYSA-N
MW449.52 g/mol
LogP2.91
Rot. Bonds6

About 1-[4-(3,4-dihydropyrazol-2-yl)-6-[2-oxo-1-(oxolan-2-ylmethyl)-4-pyridinyl]-1H-benzimidazol-2-yl]-3-ethylurea

1-[4-(3,4-dihydropyrazol-2-yl)-6-[2-oxo-1-(oxolan-2-ylmethyl)-4-pyridinyl]-1H-benzimidazol-2-yl]-3-ethylurea (PubChem CID 67764883) has the molecular formula C23H27N7O3 and a molecular weight of 449.52 g/mol. Its IUPAC name is 1-[4-(3,4-dihydropyrazol-2-yl)-6-[2-oxo-1-(oxolan-2-ylmethyl)-4-pyridinyl]-1H-benzimidazol-2-yl]-3-ethylurea.

Molecular Properties

Compound Name1-[4-(3,4-dihydropyrazol-2-yl)-6-[2-oxo-1-(oxolan-2-ylmethyl)-4-pyridinyl]-1H-benzimidazol-2-yl]-3-ethylurea
PubChem CID67764883
Molecular FormulaC23H27N7O3
Molecular Weight449.52 g/mol
Exact Mass449.22
IUPAC Name1-[4-(3,4-dihydropyrazol-2-yl)-6-[2-oxo-1-(oxolan-2-ylmethyl)-4-pyridinyl]-1H-benzimidazol-2-yl]-3-ethylurea
SMILESCCNC(=O)Nc1nc2c(N3CCC=N3)cc(-c3ccn(CC4CCCO4)c(=O)c3)cc2[nH]1
InChIInChI=1S/C23H27N7O3/c1-2-24-23(32)28-22-26-18-11-16(12-19(21(18)27-22)30-8-4-7-25-30)15-6-9-29(20(31)13-15)14-17-5-3-10-33-17/h6-7,9,11-13,17H,2-5,8,10,14H2,1H3,(H3,24,26,27,28,32)
InChIKeyKVMOMAJOLCUPJU-UHFFFAOYSA-N
XLogP2.91
TPSA116.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.52
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dihydropyrazol-2-yl)-6-[2-oxo-1-(oxolan-2-ylmethyl)-4-pyridinyl]-1H-benzimidazol-2-yl]-3-ethylurea?
The IUPAC name of 1-[4-(3,4-dihydropyrazol-2-yl)-6-[2-oxo-1-(oxolan-2-ylmethyl)-4-pyridinyl]-1H-benzimidazol-2-yl]-3-ethylurea (CID 67764883) is 1-[4-(3,4-dihydropyrazol-2-yl)-6-[2-oxo-1-(oxolan-2-ylmethyl)-4-pyridinyl]-1H-benzimidazol-2-yl]-3-ethylurea.
What is the SMILES notation for 1-[4-(3,4-dihydropyrazol-2-yl)-6-[2-oxo-1-(oxolan-2-ylmethyl)-4-pyridinyl]-1H-benzimidazol-2-yl]-3-ethylurea?
The canonical SMILES for 1-[4-(3,4-dihydropyrazol-2-yl)-6-[2-oxo-1-(oxolan-2-ylmethyl)-4-pyridinyl]-1H-benzimidazol-2-yl]-3-ethylurea is CCNC(=O)Nc1nc2c(N3CCC=N3)cc(-c3ccn(CC4CCCO4)c(=O)c3)cc2[nH]1.
What is the InChIKey of 1-[4-(3,4-dihydropyrazol-2-yl)-6-[2-oxo-1-(oxolan-2-ylmethyl)-4-pyridinyl]-1H-benzimidazol-2-yl]-3-ethylurea?
The InChIKey is KVMOMAJOLCUPJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O3/c1-2-24-23(32)28-22-26-18-11-16(12-19(21(18)27-22)30-8-4-7-25-30)15-6-9-29(20(31)13-15)14-17-5-3-10-33-17/h6-7,9,11-13,17H,2-5,8,10,14H2,1H3,(H3,24,26,27,28,32).
What are the key properties of 1-[4-(3,4-dihydropyrazol-2-yl)-6-[2-oxo-1-(oxolan-2-ylmethyl)-4-pyridinyl]-1H-benzimidazol-2-yl]-3-ethylurea?
1-[4-(3,4-dihydropyrazol-2-yl)-6-[2-oxo-1-(oxolan-2-ylmethyl)-4-pyridinyl]-1H-benzimidazol-2-yl]-3-ethylurea has a molecular weight of 449.52 g/mol, XLogP of 2.91, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dihydropyrazol-2-yl)-6-[2-oxo-1-(oxolan-2-ylmethyl)-4-pyridinyl]-1H-benzimidazol-2-yl]-3-ethylurea is sourced from PubChem (CID 67764883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).