3,5-bis[(3,4-diethyl-1H-pyrrol-2-yl)-phenylmethyl]-1H-pyrazole

C33H38N4 — CID 102099203

IUPAC3,5-bis[(3,4-diethyl-1H-pyrrol-2-yl)-phenylmethyl]-1H-pyrazole
SMILESCCc1c[nH]c(C(c2ccccc2)c2cc(C(c3ccccc3)c3[nH]cc(CC)c3CC)[nH]n2)c1CC
InChIInChI=1S/C33H38N4/c1-5-22-20-34-32(26(22)7-3)30(24-15-11-9-12-16-24)28-19-29(37-36-28)31(25-17-13-10-14-18-25)33-27(8-4)23(6-2)21-35-33/h9-21,30-31,34-35H,5-8H2,1-4H3,(H,36,37)
InChIKeyYWLPMLRVDSROGF-UHFFFAOYSA-N
MW490.70 g/mol
LogP7.68
Rot. Bonds10

About 3,5-bis[(3,4-diethyl-1H-pyrrol-2-yl)-phenylmethyl]-1H-pyrazole

3,5-bis[(3,4-diethyl-1H-pyrrol-2-yl)-phenylmethyl]-1H-pyrazole (PubChem CID 102099203) has the molecular formula C33H38N4 and a molecular weight of 490.70 g/mol. Its IUPAC name is 3,5-bis[(3,4-diethyl-1H-pyrrol-2-yl)-phenylmethyl]-1H-pyrazole.

Molecular Properties

Compound Name3,5-bis[(3,4-diethyl-1H-pyrrol-2-yl)-phenylmethyl]-1H-pyrazole
PubChem CID102099203
Molecular FormulaC33H38N4
Molecular Weight490.70 g/mol
Exact Mass490.31
IUPAC Name3,5-bis[(3,4-diethyl-1H-pyrrol-2-yl)-phenylmethyl]-1H-pyrazole
SMILESCCc1c[nH]c(C(c2ccccc2)c2cc(C(c3ccccc3)c3[nH]cc(CC)c3CC)[nH]n2)c1CC
InChIInChI=1S/C33H38N4/c1-5-22-20-34-32(26(22)7-3)30(24-15-11-9-12-16-24)28-19-29(37-36-28)31(25-17-13-10-14-18-25)33-27(8-4)23(6-2)21-35-33/h9-21,30-31,34-35H,5-8H2,1-4H3,(H,36,37)
InChIKeyYWLPMLRVDSROGF-UHFFFAOYSA-N
XLogP7.68
TPSA60.26 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.70
LogP ≤ 57.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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Related Compounds

2-(4-Isopropylphenyl)-4-(3-(pyridin-2-yl)-1H-pyrazol-4-yl)pyridine
CID 11717091
4-[3-(4-fluorophenyl)-5-(3-phenylpropyl)-1H-pyrazol-4-yl]pyridine
CID 24821653
4-{1-methyl-4-[4-(1H-pyrazol-3-yl)phenyl]-1H-pyrazol-3-yl}pyridine
CID 25093324
4-{1-methyl-4-[4-(4-methyl-1H-pyrazol-3-yl)phenyl]-1H-pyrazol-3-yl}pyridine
CID 25093325
5-(2-methyl-4,5-diphenyl-1H-pyrrol-3-yl)-1-phenylpyrazole
CID 136044103
4-[3-(2-Pyridinyl)-1h-pyrazol-4-yl]-2-[4-(1-pyrrolidinylmethyl)phenyl]pyridine
CID 10293214
4-(3-(4-fluorophenyl)-5-(piperidin-3-yl)-1H-pyrazol-4-yl)pyridine
CID 22037206
4-(3-(4-fluorophenyl)-5-(piperidin-4-yl)-1H-pyrazol-4-yl)pyridine
CID 22037479
4-(3-(4-fluorophenyl)-5-(1-methylpiperidin-3-yl)-1H-pyrazol-4-yl)pyridine
CID 22037660
4-(3-(4-fluorophenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrazol-4-yl)pyridine
CID 22953832
4-[3-(Piperidin-4-yl)-1H-pyrazol-5-yl]pyridine
CID 46937430
4-[[4-(4-benzyl-1H-pyrazol-5-yl)-1-piperidyl]methyl]pyridine
CID 56750906

Frequently Asked Questions

What is the IUPAC name of 3,5-bis[(3,4-diethyl-1H-pyrrol-2-yl)-phenylmethyl]-1H-pyrazole?
The IUPAC name of 3,5-bis[(3,4-diethyl-1H-pyrrol-2-yl)-phenylmethyl]-1H-pyrazole (CID 102099203) is 3,5-bis[(3,4-diethyl-1H-pyrrol-2-yl)-phenylmethyl]-1H-pyrazole.
What is the SMILES notation for 3,5-bis[(3,4-diethyl-1H-pyrrol-2-yl)-phenylmethyl]-1H-pyrazole?
The canonical SMILES for 3,5-bis[(3,4-diethyl-1H-pyrrol-2-yl)-phenylmethyl]-1H-pyrazole is CCc1c[nH]c(C(c2ccccc2)c2cc(C(c3ccccc3)c3[nH]cc(CC)c3CC)[nH]n2)c1CC.
What is the InChIKey of 3,5-bis[(3,4-diethyl-1H-pyrrol-2-yl)-phenylmethyl]-1H-pyrazole?
The InChIKey is YWLPMLRVDSROGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N4/c1-5-22-20-34-32(26(22)7-3)30(24-15-11-9-12-16-24)28-19-29(37-36-28)31(25-17-13-10-14-18-25)33-27(8-4)23(6-2)21-35-33/h9-21,30-31,34-35H,5-8H2,1-4H3,(H,36,37).
What are the key properties of 3,5-bis[(3,4-diethyl-1H-pyrrol-2-yl)-phenylmethyl]-1H-pyrazole?
3,5-bis[(3,4-diethyl-1H-pyrrol-2-yl)-phenylmethyl]-1H-pyrazole has a molecular weight of 490.70 g/mol, XLogP of 7.68, 10 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[(3,4-diethyl-1H-pyrrol-2-yl)-phenylmethyl]-1H-pyrazole is sourced from PubChem (CID 102099203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).