1-ethyl-3-[6-[2-oxo-1-(oxolan-2-ylmethyl)-4-pyridinyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea

C23H25N7O3 — CID 11339822

IUPAC1-ethyl-3-[6-[2-oxo-1-(oxolan-2-ylmethyl)-4-pyridinyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2c(-n3cccn3)cc(-c3ccn(CC4CCCO4)c(=O)c3)cc2[nH]1
InChIInChI=1S/C23H25N7O3/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/h4,6-9,11-13,17H,2-3,5,10,14H2,1H3,(H3,24,26,27,28,32)
InChIKeyBWZRYVICCPMCPN-UHFFFAOYSA-N
MW447.50 g/mol
LogP2.90
Rot. Bonds6

About 1-ethyl-3-[6-[2-oxo-1-(oxolan-2-ylmethyl)-4-pyridinyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea

1-ethyl-3-[6-[2-oxo-1-(oxolan-2-ylmethyl)-4-pyridinyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea (PubChem CID 11339822) has the molecular formula C23H25N7O3 and a molecular weight of 447.50 g/mol. Its IUPAC name is 1-ethyl-3-[6-[2-oxo-1-(oxolan-2-ylmethyl)-4-pyridinyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[6-[2-oxo-1-(oxolan-2-ylmethyl)-4-pyridinyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea
PubChem CID11339822
Molecular FormulaC23H25N7O3
Molecular Weight447.50 g/mol
Exact Mass447.20
IUPAC Name1-ethyl-3-[6-[2-oxo-1-(oxolan-2-ylmethyl)-4-pyridinyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2c(-n3cccn3)cc(-c3ccn(CC4CCCO4)c(=O)c3)cc2[nH]1
InChIInChI=1S/C23H25N7O3/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/h4,6-9,11-13,17H,2-3,5,10,14H2,1H3,(H3,24,26,27,28,32)
InChIKeyBWZRYVICCPMCPN-UHFFFAOYSA-N
XLogP2.90
TPSA118.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[6-[2-oxo-1-(oxolan-2-ylmethyl)-4-pyridinyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea?
The IUPAC name of 1-ethyl-3-[6-[2-oxo-1-(oxolan-2-ylmethyl)-4-pyridinyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea (CID 11339822) is 1-ethyl-3-[6-[2-oxo-1-(oxolan-2-ylmethyl)-4-pyridinyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea.
What is the SMILES notation for 1-ethyl-3-[6-[2-oxo-1-(oxolan-2-ylmethyl)-4-pyridinyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea?
The canonical SMILES for 1-ethyl-3-[6-[2-oxo-1-(oxolan-2-ylmethyl)-4-pyridinyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea is CCNC(=O)Nc1nc2c(-n3cccn3)cc(-c3ccn(CC4CCCO4)c(=O)c3)cc2[nH]1.
What is the InChIKey of 1-ethyl-3-[6-[2-oxo-1-(oxolan-2-ylmethyl)-4-pyridinyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea?
The InChIKey is BWZRYVICCPMCPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O3/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/h4,6-9,11-13,17H,2-3,5,10,14H2,1H3,(H3,24,26,27,28,32).
What are the key properties of 1-ethyl-3-[6-[2-oxo-1-(oxolan-2-ylmethyl)-4-pyridinyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea?
1-ethyl-3-[6-[2-oxo-1-(oxolan-2-ylmethyl)-4-pyridinyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea has a molecular weight of 447.50 g/mol, XLogP of 2.90, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[6-[2-oxo-1-(oxolan-2-ylmethyl)-4-pyridinyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea is sourced from PubChem (CID 11339822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).