N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-3H-benzimidazole-5-carboxamide

C20H17N5O3 — CID 90622505

IUPACN-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-3H-benzimidazole-5-carboxamide
SMILESO=C(Nc1cnn(CC2COc3ccccc3O2)c1)c1ccc2nc[nH]c2c1
InChIInChI=1S/C20H17N5O3/c26-20(13-5-6-16-17(7-13)22-12-21-16)24-14-8-23-25(9-14)10-15-11-27-18-3-1-2-4-19(18)28-15/h1-9,12,15H,10-11H2,(H,21,22)(H,24,26)
InChIKeyQSJHRDOITTZURH-UHFFFAOYSA-N
MW375.39 g/mol
LogP2.85
Rot. Bonds4

About N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-3H-benzimidazole-5-carboxamide

N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-3H-benzimidazole-5-carboxamide (PubChem CID 90622505) has the molecular formula C20H17N5O3 and a molecular weight of 375.39 g/mol. Its IUPAC name is N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-3H-benzimidazole-5-carboxamide
PubChem CID90622505
Molecular FormulaC20H17N5O3
Molecular Weight375.39 g/mol
Exact Mass375.13
IUPAC NameN-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-3H-benzimidazole-5-carboxamide
SMILESO=C(Nc1cnn(CC2COc3ccccc3O2)c1)c1ccc2nc[nH]c2c1
InChIInChI=1S/C20H17N5O3/c26-20(13-5-6-16-17(7-13)22-12-21-16)24-14-8-23-25(9-14)10-15-11-27-18-3-1-2-4-19(18)28-15/h1-9,12,15H,10-11H2,(H,21,22)(H,24,26)
InChIKeyQSJHRDOITTZURH-UHFFFAOYSA-N
XLogP2.85
TPSA94.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-3-methoxybenzamide
CID 90622552
N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-4-nitrobenzamide
CID 90622579
N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-4-methoxybenzamide
CID 90622553
N-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]-1H-indole-3-carboxamide
CID 99875901
1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-3-phenylurea
CID 90622743
N-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]furan-2-carboxamide
CID 99883314
2-bromo-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]benzamide
CID 90622570
4-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]butanamide
CID 90622542
2-cyclopropyl-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]acetamide
CID 90622725
2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-4-fluorobenzamide
CID 90622648
N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 90622715
1-(1,3-benzodioxol-5-yl)-3-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]urea
CID 99876004

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-3H-benzimidazole-5-carboxamide (CID 90622505) is N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-3H-benzimidazole-5-carboxamide is O=C(Nc1cnn(CC2COc3ccccc3O2)c1)c1ccc2nc[nH]c2c1.
What is the InChIKey of N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-3H-benzimidazole-5-carboxamide?
The InChIKey is QSJHRDOITTZURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O3/c26-20(13-5-6-16-17(7-13)22-12-21-16)24-14-8-23-25(9-14)10-15-11-27-18-3-1-2-4-19(18)28-15/h1-9,12,15H,10-11H2,(H,21,22)(H,24,26).
What are the key properties of N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-3H-benzimidazole-5-carboxamide?
N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-3H-benzimidazole-5-carboxamide has a molecular weight of 375.39 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 90622505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).