N'-ethenyl-N-[5-(3-hydroxycyclopentyl)-1H-pyrazol-3-yl]-2-methyl-4-[(3-pyrazol-1-ylazetidin-1-yl)methyl]imidazole-1-carboximidamide

C22H29N9O — CID 169142172

IUPACN'-ethenyl-N-[5-(3-hydroxycyclopentyl)-1H-pyrazol-3-yl]-2-methyl-4-[(3-pyrazol-1-ylazetidin-1-yl)methyl]imidazole-1-carboximidamide
SMILESC=C/N=C(/Nc1cc(C2CCC(O)C2)[nH]n1)n1cc(CN2CC(n3cccn3)C2)nc1C
InChIInChI=1S/C22H29N9O/c1-3-23-22(26-21-10-20(27-28-21)16-5-6-19(32)9-16)30-12-17(25-15(30)2)11-29-13-18(14-29)31-8-4-7-24-31/h3-4,7-8,10,12,16,18-19,32H,1,5-6,9,11,13-14H2,2H3,(H2,23,26,27,28)
InChIKeyJHXOWSJAGMNLBB-UHFFFAOYSA-N
MW435.54 g/mol
LogP2.26
Rot. Bonds6

About N'-ethenyl-N-[5-(3-hydroxycyclopentyl)-1H-pyrazol-3-yl]-2-methyl-4-[(3-pyrazol-1-ylazetidin-1-yl)methyl]imidazole-1-carboximidamide

N'-ethenyl-N-[5-(3-hydroxycyclopentyl)-1H-pyrazol-3-yl]-2-methyl-4-[(3-pyrazol-1-ylazetidin-1-yl)methyl]imidazole-1-carboximidamide (PubChem CID 169142172) has the molecular formula C22H29N9O and a molecular weight of 435.54 g/mol. Its IUPAC name is N'-ethenyl-N-[5-(3-hydroxycyclopentyl)-1H-pyrazol-3-yl]-2-methyl-4-[(3-pyrazol-1-ylazetidin-1-yl)methyl]imidazole-1-carboximidamide.

Molecular Properties

Compound NameN'-ethenyl-N-[5-(3-hydroxycyclopentyl)-1H-pyrazol-3-yl]-2-methyl-4-[(3-pyrazol-1-ylazetidin-1-yl)methyl]imidazole-1-carboximidamide
PubChem CID169142172
Molecular FormulaC22H29N9O
Molecular Weight435.54 g/mol
Exact Mass435.25
IUPAC NameN'-ethenyl-N-[5-(3-hydroxycyclopentyl)-1H-pyrazol-3-yl]-2-methyl-4-[(3-pyrazol-1-ylazetidin-1-yl)methyl]imidazole-1-carboximidamide
SMILESC=C/N=C(/Nc1cc(C2CCC(O)C2)[nH]n1)n1cc(CN2CC(n3cccn3)C2)nc1C
InChIInChI=1S/C22H29N9O/c1-3-23-22(26-21-10-20(27-28-21)16-5-6-19(32)9-16)30-12-17(25-15(30)2)11-29-13-18(14-29)31-8-4-7-24-31/h3-4,7-8,10,12,16,18-19,32H,1,5-6,9,11,13-14H2,2H3,(H2,23,26,27,28)
InChIKeyJHXOWSJAGMNLBB-UHFFFAOYSA-N
XLogP2.26
TPSA112.18 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.54
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-ethenyl-N-[5-(3-hydroxycyclopentyl)-1H-pyrazol-3-yl]-2-methyl-4-[(3-pyrazol-1-ylazetidin-1-yl)methyl]imidazole-1-carboximidamide?
The IUPAC name of N'-ethenyl-N-[5-(3-hydroxycyclopentyl)-1H-pyrazol-3-yl]-2-methyl-4-[(3-pyrazol-1-ylazetidin-1-yl)methyl]imidazole-1-carboximidamide (CID 169142172) is N'-ethenyl-N-[5-(3-hydroxycyclopentyl)-1H-pyrazol-3-yl]-2-methyl-4-[(3-pyrazol-1-ylazetidin-1-yl)methyl]imidazole-1-carboximidamide.
What is the SMILES notation for N'-ethenyl-N-[5-(3-hydroxycyclopentyl)-1H-pyrazol-3-yl]-2-methyl-4-[(3-pyrazol-1-ylazetidin-1-yl)methyl]imidazole-1-carboximidamide?
The canonical SMILES for N'-ethenyl-N-[5-(3-hydroxycyclopentyl)-1H-pyrazol-3-yl]-2-methyl-4-[(3-pyrazol-1-ylazetidin-1-yl)methyl]imidazole-1-carboximidamide is C=C/N=C(/Nc1cc(C2CCC(O)C2)[nH]n1)n1cc(CN2CC(n3cccn3)C2)nc1C.
What is the InChIKey of N'-ethenyl-N-[5-(3-hydroxycyclopentyl)-1H-pyrazol-3-yl]-2-methyl-4-[(3-pyrazol-1-ylazetidin-1-yl)methyl]imidazole-1-carboximidamide?
The InChIKey is JHXOWSJAGMNLBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N9O/c1-3-23-22(26-21-10-20(27-28-21)16-5-6-19(32)9-16)30-12-17(25-15(30)2)11-29-13-18(14-29)31-8-4-7-24-31/h3-4,7-8,10,12,16,18-19,32H,1,5-6,9,11,13-14H2,2H3,(H2,23,26,27,28).
What are the key properties of N'-ethenyl-N-[5-(3-hydroxycyclopentyl)-1H-pyrazol-3-yl]-2-methyl-4-[(3-pyrazol-1-ylazetidin-1-yl)methyl]imidazole-1-carboximidamide?
N'-ethenyl-N-[5-(3-hydroxycyclopentyl)-1H-pyrazol-3-yl]-2-methyl-4-[(3-pyrazol-1-ylazetidin-1-yl)methyl]imidazole-1-carboximidamide has a molecular weight of 435.54 g/mol, XLogP of 2.26, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-ethenyl-N-[5-(3-hydroxycyclopentyl)-1H-pyrazol-3-yl]-2-methyl-4-[(3-pyrazol-1-ylazetidin-1-yl)methyl]imidazole-1-carboximidamide is sourced from PubChem (CID 169142172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).