2-[6-[3-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol

C21H26N6O — CID 167504154

IUPAC2-[6-[3-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
SMILESCC(C)(C)NC1CCN(c2ccc(-c3ccc(-c4cn[nH]c4)cc3O)nn2)C1
InChIInChI=1S/C21H26N6O/c1-21(2,3)24-16-8-9-27(13-16)20-7-6-18(25-26-20)17-5-4-14(10-19(17)28)15-11-22-23-12-15/h4-7,10-12,16,24,28H,8-9,13H2,1-3H3,(H,22,23)
InChIKeyVPJRMYGBWWFZSP-UHFFFAOYSA-N
MW378.48 g/mol
LogP3.21
Rot. Bonds4

About 2-[6-[3-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol

2-[6-[3-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol (PubChem CID 167504154) has the molecular formula C21H26N6O and a molecular weight of 378.48 g/mol. Its IUPAC name is 2-[6-[3-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol.

Molecular Properties

Compound Name2-[6-[3-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
PubChem CID167504154
Molecular FormulaC21H26N6O
Molecular Weight378.48 g/mol
Exact Mass378.22
IUPAC Name2-[6-[3-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
SMILESCC(C)(C)NC1CCN(c2ccc(-c3ccc(-c4cn[nH]c4)cc3O)nn2)C1
InChIInChI=1S/C21H26N6O/c1-21(2,3)24-16-8-9-27(13-16)20-7-6-18(25-26-20)17-5-4-14(10-19(17)28)15-11-22-23-12-15/h4-7,10-12,16,24,28H,8-9,13H2,1-3H3,(H,22,23)
InChIKeyVPJRMYGBWWFZSP-UHFFFAOYSA-N
XLogP3.21
TPSA89.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[6-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;dihydrochloride
CID 139536652
2-[6-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(6-methoxypyridazin-4-yl)phenol
CID 167504178
2-[6-[3-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(6-methoxypyridazin-4-yl)phenol
CID 167504016
2-[3-[4-(tert-butylamino)piperidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
CID 139536635
5-[4-[6-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-3-hydroxyphenyl]-2-methylpyridazin-3-one
CID 167504145
2-[6-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(6-methoxypyrimidin-4-yl)phenol
CID 167503531
2-[3-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]-5-ethyl-4H-diazepin-7-yl]-5-(1H-pyrazol-4-yl)phenol
CID 153348863
N-tert-butyl-1-[8-(1H-pyrazol-4-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]pyrrolidin-3-amine
CID 156844658
2-[5-[3-(tert-butylamino)pyrrolidin-1-yl]pyrazin-2-yl]-5-(5-fluoro-1H-pyrazol-4-yl)phenol;dihydrochloride
CID 139535207
6-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-2-fluoro-3-(1H-pyrazol-4-yl)phenol;dihydrochloride
CID 139536639
2-[3-[3-(2-methylpropylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
CID 139536810
5-[6-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-2-methylindazol-6-ol
CID 167503461

Frequently Asked Questions

What is the IUPAC name of 2-[6-[3-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol?
The IUPAC name of 2-[6-[3-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol (CID 167504154) is 2-[6-[3-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol.
What is the SMILES notation for 2-[6-[3-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol?
The canonical SMILES for 2-[6-[3-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol is CC(C)(C)NC1CCN(c2ccc(-c3ccc(-c4cn[nH]c4)cc3O)nn2)C1.
What is the InChIKey of 2-[6-[3-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol?
The InChIKey is VPJRMYGBWWFZSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O/c1-21(2,3)24-16-8-9-27(13-16)20-7-6-18(25-26-20)17-5-4-14(10-19(17)28)15-11-22-23-12-15/h4-7,10-12,16,24,28H,8-9,13H2,1-3H3,(H,22,23).
What are the key properties of 2-[6-[3-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol?
2-[6-[3-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol has a molecular weight of 378.48 g/mol, XLogP of 3.21, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[3-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol is sourced from PubChem (CID 167504154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).