N-[(3-hydroxycyclobutyl)-(1-methylpyrazol-4-yl)methyl]-2-(hydroxymethyl)-3H-benzimidazole-5-carboxamide

C18H21N5O3 — CID 91766582

IUPACN-[(3-hydroxycyclobutyl)-(1-methylpyrazol-4-yl)methyl]-2-(hydroxymethyl)-3H-benzimidazole-5-carboxamide
SMILESCn1cc(C(NC(=O)c2ccc3nc(CO)[nH]c3c2)C2CC(O)C2)cn1
InChIInChI=1S/C18H21N5O3/c1-23-8-12(7-19-23)17(11-4-13(25)5-11)22-18(26)10-2-3-14-15(6-10)21-16(9-24)20-14/h2-3,6-8,11,13,17,24-25H,4-5,9H2,1H3,(H,20,21)(H,22,26)
InChIKeyKRLCZLFMNWYBMG-UHFFFAOYSA-N
MW355.40 g/mol
LogP1.03
Rot. Bonds5

About N-[(3-hydroxycyclobutyl)-(1-methylpyrazol-4-yl)methyl]-2-(hydroxymethyl)-3H-benzimidazole-5-carboxamide

N-[(3-hydroxycyclobutyl)-(1-methylpyrazol-4-yl)methyl]-2-(hydroxymethyl)-3H-benzimidazole-5-carboxamide (PubChem CID 91766582) has the molecular formula C18H21N5O3 and a molecular weight of 355.40 g/mol. Its IUPAC name is N-[(3-hydroxycyclobutyl)-(1-methylpyrazol-4-yl)methyl]-2-(hydroxymethyl)-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3-hydroxycyclobutyl)-(1-methylpyrazol-4-yl)methyl]-2-(hydroxymethyl)-3H-benzimidazole-5-carboxamide
PubChem CID91766582
Molecular FormulaC18H21N5O3
Molecular Weight355.40 g/mol
Exact Mass355.16
IUPAC NameN-[(3-hydroxycyclobutyl)-(1-methylpyrazol-4-yl)methyl]-2-(hydroxymethyl)-3H-benzimidazole-5-carboxamide
SMILESCn1cc(C(NC(=O)c2ccc3nc(CO)[nH]c3c2)C2CC(O)C2)cn1
InChIInChI=1S/C18H21N5O3/c1-23-8-12(7-19-23)17(11-4-13(25)5-11)22-18(26)10-2-3-14-15(6-10)21-16(9-24)20-14/h2-3,6-8,11,13,17,24-25H,4-5,9H2,1H3,(H,20,21)(H,22,26)
InChIKeyKRLCZLFMNWYBMG-UHFFFAOYSA-N
XLogP1.03
TPSA116.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 51.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-(hydroxymethyl)-N-[2-methyl-1-(1-methylpyrazol-4-yl)propyl]-3H-benzimidazole-5-carboxamide
CID 136566132
N-[(3-hydroxycyclobutyl)-(1-methylpyrazol-4-yl)methyl]-2-methyl-1,3-benzoxazole-6-carboxamide
CID 91760718
N-[(3-hydroxycyclobutyl)-(1-methylpyrazol-4-yl)methyl]-3-oxo-4H-quinoxaline-2-carboxamide
CID 91762120
3-chloro-4-hydroxy-N-[(3-hydroxycyclobutyl)-(1-methylpyrazol-4-yl)methyl]benzamide
CID 91795698
3-fluoro-N-[(3-hydroxycyclobutyl)-(1-methylpyrazol-4-yl)methyl]-4-methoxybenzamide
CID 91775812
5-chloro-N-[(3-hydroxycyclobutyl)-(1-methylpyrazol-4-yl)methyl]pyridine-3-carboxamide
CID 91790041
N-[(3-hydroxycyclobutyl)-(1-methylpyrazol-4-yl)methyl]-3-methyl-2-oxo-1,3-benzoxazole-5-carboxamide
CID 91772963
N-[(3-hydroxycyclobutyl)-(1-methylpyrazol-4-yl)methyl]-4-(1H-pyrazol-5-yl)benzamide
CID 91768715
5-chloro-N-[(3-hydroxycyclobutyl)-(1-methylpyrazol-4-yl)methyl]-3-methyl-1H-indole-2-carboxamide
CID 91771159
4-fluoro-N-[(3-hydroxycyclobutyl)-(1-methylpyrazol-4-yl)methyl]-2-methylbenzamide
CID 91788133
N-[(3-hydroxycyclobutyl)-(1-methylpyrazol-4-yl)methyl]-5-propan-2-yl-1,2-oxazole-3-carboxamide
CID 91761841
N-[(3-hydroxycyclobutyl)-(1-methylpyrazol-4-yl)methyl]-4-(hydroxymethyl)-5-methyl-1,2-oxazole-3-carboxamide
CID 91797284

Frequently Asked Questions

What is the IUPAC name of N-[(3-hydroxycyclobutyl)-(1-methylpyrazol-4-yl)methyl]-2-(hydroxymethyl)-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-[(3-hydroxycyclobutyl)-(1-methylpyrazol-4-yl)methyl]-2-(hydroxymethyl)-3H-benzimidazole-5-carboxamide (CID 91766582) is N-[(3-hydroxycyclobutyl)-(1-methylpyrazol-4-yl)methyl]-2-(hydroxymethyl)-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-[(3-hydroxycyclobutyl)-(1-methylpyrazol-4-yl)methyl]-2-(hydroxymethyl)-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-[(3-hydroxycyclobutyl)-(1-methylpyrazol-4-yl)methyl]-2-(hydroxymethyl)-3H-benzimidazole-5-carboxamide is Cn1cc(C(NC(=O)c2ccc3nc(CO)[nH]c3c2)C2CC(O)C2)cn1.
What is the InChIKey of N-[(3-hydroxycyclobutyl)-(1-methylpyrazol-4-yl)methyl]-2-(hydroxymethyl)-3H-benzimidazole-5-carboxamide?
The InChIKey is KRLCZLFMNWYBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3/c1-23-8-12(7-19-23)17(11-4-13(25)5-11)22-18(26)10-2-3-14-15(6-10)21-16(9-24)20-14/h2-3,6-8,11,13,17,24-25H,4-5,9H2,1H3,(H,20,21)(H,22,26).
What are the key properties of N-[(3-hydroxycyclobutyl)-(1-methylpyrazol-4-yl)methyl]-2-(hydroxymethyl)-3H-benzimidazole-5-carboxamide?
N-[(3-hydroxycyclobutyl)-(1-methylpyrazol-4-yl)methyl]-2-(hydroxymethyl)-3H-benzimidazole-5-carboxamide has a molecular weight of 355.40 g/mol, XLogP of 1.03, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-hydroxycyclobutyl)-(1-methylpyrazol-4-yl)methyl]-2-(hydroxymethyl)-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 91766582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).