1-(5-heptan-3-yl-1H-pyrazol-3-yl)-3-[1-(pyridin-2-ylmethyl)pyrazol-4-yl]urea

C20H27N7O — CID 166226441

IUPAC1-(5-heptan-3-yl-1H-pyrazol-3-yl)-3-[1-(pyridin-2-ylmethyl)pyrazol-4-yl]urea
SMILESCCCCC(CC)c1cc(NC(=O)Nc2cnn(Cc3ccccn3)c2)n[nH]1
InChIInChI=1S/C20H27N7O/c1-3-5-8-15(4-2)18-11-19(26-25-18)24-20(28)23-17-12-22-27(14-17)13-16-9-6-7-10-21-16/h6-7,9-12,14-15H,3-5,8,13H2,1-2H3,(H3,23,24,25,26,28)
InChIKeyKCRANGYLRHFGFY-UHFFFAOYSA-N
MW381.48 g/mol
LogP4.38
Rot. Bonds9

About 1-(5-heptan-3-yl-1H-pyrazol-3-yl)-3-[1-(pyridin-2-ylmethyl)pyrazol-4-yl]urea

1-(5-heptan-3-yl-1H-pyrazol-3-yl)-3-[1-(pyridin-2-ylmethyl)pyrazol-4-yl]urea (PubChem CID 166226441) has the molecular formula C20H27N7O and a molecular weight of 381.48 g/mol. Its IUPAC name is 1-(5-heptan-3-yl-1H-pyrazol-3-yl)-3-[1-(pyridin-2-ylmethyl)pyrazol-4-yl]urea.

Molecular Properties

Compound Name1-(5-heptan-3-yl-1H-pyrazol-3-yl)-3-[1-(pyridin-2-ylmethyl)pyrazol-4-yl]urea
PubChem CID166226441
Molecular FormulaC20H27N7O
Molecular Weight381.48 g/mol
Exact Mass381.23
IUPAC Name1-(5-heptan-3-yl-1H-pyrazol-3-yl)-3-[1-(pyridin-2-ylmethyl)pyrazol-4-yl]urea
SMILESCCCCC(CC)c1cc(NC(=O)Nc2cnn(Cc3ccccn3)c2)n[nH]1
InChIInChI=1S/C20H27N7O/c1-3-5-8-15(4-2)18-11-19(26-25-18)24-20(28)23-17-12-22-27(14-17)13-16-9-6-7-10-21-16/h6-7,9-12,14-15H,3-5,8,13H2,1-2H3,(H3,23,24,25,26,28)
InChIKeyKCRANGYLRHFGFY-UHFFFAOYSA-N
XLogP4.38
TPSA100.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]urea
CID 71984854
2-(2-methylthiophen-3-yl)-N-[1-(pyridin-2-ylmethyl)pyrazol-4-yl]acetamide
CID 136534909
(2S)-N-(2-ethylphenyl)-2-[[1-(pyridin-2-ylmethyl)pyrazol-4-yl]amino]propanamide
CID 129398862
3-(dimethylamino)-N-[1-(pyridin-2-ylmethyl)pyrazol-4-yl]benzamide
CID 51104194
(2S)-3-methyl-2-piperidin-1-yl-N-[1-(pyridin-2-ylmethyl)pyrazol-4-yl]butanamide
CID 99816503
2-(3-fluorophenyl)-2-methyl-N-[1-(pyridin-2-ylmethyl)pyrazol-4-yl]propanamide
CID 75372346
4-cyclobutyl-N-[1-(pyridin-2-ylmethyl)pyrazol-4-yl]benzamide
CID 119047349
1-[(3R,4S)-1,3-dimethylpiperidin-4-yl]-1-methyl-3-[1-(pyridin-2-ylmethyl)pyrazol-4-yl]urea
CID 99849044
N-[1-(pyridin-2-ylmethyl)pyrazol-4-yl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxamide
CID 86813351
4-oxo-N-[1-(pyridin-2-ylmethyl)pyrazol-4-yl]-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxamide
CID 167833760
[1-[(4-acetyl-2-pyridinyl)methyl]pyrazol-4-yl]carbamic acid
CID 90939816
N-(1-benzylpyrazol-4-yl)-2-(butan-2-ylamino)acetamide
CID 60945282

Frequently Asked Questions

What is the IUPAC name of 1-(5-heptan-3-yl-1H-pyrazol-3-yl)-3-[1-(pyridin-2-ylmethyl)pyrazol-4-yl]urea?
The IUPAC name of 1-(5-heptan-3-yl-1H-pyrazol-3-yl)-3-[1-(pyridin-2-ylmethyl)pyrazol-4-yl]urea (CID 166226441) is 1-(5-heptan-3-yl-1H-pyrazol-3-yl)-3-[1-(pyridin-2-ylmethyl)pyrazol-4-yl]urea.
What is the SMILES notation for 1-(5-heptan-3-yl-1H-pyrazol-3-yl)-3-[1-(pyridin-2-ylmethyl)pyrazol-4-yl]urea?
The canonical SMILES for 1-(5-heptan-3-yl-1H-pyrazol-3-yl)-3-[1-(pyridin-2-ylmethyl)pyrazol-4-yl]urea is CCCCC(CC)c1cc(NC(=O)Nc2cnn(Cc3ccccn3)c2)n[nH]1.
What is the InChIKey of 1-(5-heptan-3-yl-1H-pyrazol-3-yl)-3-[1-(pyridin-2-ylmethyl)pyrazol-4-yl]urea?
The InChIKey is KCRANGYLRHFGFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N7O/c1-3-5-8-15(4-2)18-11-19(26-25-18)24-20(28)23-17-12-22-27(14-17)13-16-9-6-7-10-21-16/h6-7,9-12,14-15H,3-5,8,13H2,1-2H3,(H3,23,24,25,26,28).
What are the key properties of 1-(5-heptan-3-yl-1H-pyrazol-3-yl)-3-[1-(pyridin-2-ylmethyl)pyrazol-4-yl]urea?
1-(5-heptan-3-yl-1H-pyrazol-3-yl)-3-[1-(pyridin-2-ylmethyl)pyrazol-4-yl]urea has a molecular weight of 381.48 g/mol, XLogP of 4.38, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-heptan-3-yl-1H-pyrazol-3-yl)-3-[1-(pyridin-2-ylmethyl)pyrazol-4-yl]urea is sourced from PubChem (CID 166226441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).