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

C39H42N4 — CID 134944053

IUPAC3,5-bis[(3,4-diethyl-1H-pyrrol-2-yl)-phenylmethyl]-4-phenyl-1H-pyrazole
SMILESCCc1c[nH]c(C(c2ccccc2)c2n[nH]c(C(c3ccccc3)c3[nH]cc(CC)c3CC)c2-c2ccccc2)c1CC
InChIInChI=1S/C39H42N4/c1-5-26-24-40-36(31(26)7-3)33(28-18-12-9-13-19-28)38-35(30-22-16-11-17-23-30)39(43-42-38)34(29-20-14-10-15-21-29)37-32(8-4)27(6-2)25-41-37/h9-25,33-34,40-41H,5-8H2,1-4H3,(H,42,43)
InChIKeyHKZQRNRYCYOJRF-UHFFFAOYSA-N
MW566.79 g/mol
LogP9.34
Rot. Bonds11

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

3,5-bis[(3,4-diethyl-1H-pyrrol-2-yl)-phenylmethyl]-4-phenyl-1H-pyrazole (PubChem CID 134944053) has the molecular formula C39H42N4 and a molecular weight of 566.79 g/mol. Its IUPAC name is 3,5-bis[(3,4-diethyl-1H-pyrrol-2-yl)-phenylmethyl]-4-phenyl-1H-pyrazole.

Molecular Properties

Compound Name3,5-bis[(3,4-diethyl-1H-pyrrol-2-yl)-phenylmethyl]-4-phenyl-1H-pyrazole
PubChem CID134944053
Molecular FormulaC39H42N4
Molecular Weight566.79 g/mol
Exact Mass566.34
IUPAC Name3,5-bis[(3,4-diethyl-1H-pyrrol-2-yl)-phenylmethyl]-4-phenyl-1H-pyrazole
SMILESCCc1c[nH]c(C(c2ccccc2)c2n[nH]c(C(c3ccccc3)c3[nH]cc(CC)c3CC)c2-c2ccccc2)c1CC
InChIInChI=1S/C39H42N4/c1-5-26-24-40-36(31(26)7-3)33(28-18-12-9-13-19-28)38-35(30-22-16-11-17-23-30)39(43-42-38)34(29-20-14-10-15-21-29)37-32(8-4)27(6-2)25-41-37/h9-25,33-34,40-41H,5-8H2,1-4H3,(H,42,43)
InChIKeyHKZQRNRYCYOJRF-UHFFFAOYSA-N
XLogP9.34
TPSA60.26 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.79
LogP ≤ 59.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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Related Compounds

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-(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
2-methyl-6-[2-[4-[1-methyl-4-(1H-pyrazol-4-yl)pyrazol-3-yl]phenyl]ethynyl]pyridine
CID 76283633
1-(1-ethylpyrazol-4-yl)-N-[[5-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl]methanamine
CID 25286593
4-(4-(4-(1H-pyrrol-3-yl)phenyl)-1-methyl-1H-pyrazol-3-yl)pyridine
CID 54586537
5-(2-methyl-4,5-diphenyl-1H-pyrrol-3-yl)-1H-pyrazole
CID 136607458
1-(3-biphenyl-4-yl-1H-pyrazol-4-yl)-N-methyl-N-(pyridin-3-ylmethyl)methanamine
CID 16190613
N-[(3-biphenyl-4-yl-1H-pyrazol-4-yl)methyl]-2-(1-methyl-1H-pyrazol-4-yl)ethanamine
CID 16190883

Frequently Asked Questions

What is the IUPAC name of 3,5-bis[(3,4-diethyl-1H-pyrrol-2-yl)-phenylmethyl]-4-phenyl-1H-pyrazole?
The IUPAC name of 3,5-bis[(3,4-diethyl-1H-pyrrol-2-yl)-phenylmethyl]-4-phenyl-1H-pyrazole (CID 134944053) is 3,5-bis[(3,4-diethyl-1H-pyrrol-2-yl)-phenylmethyl]-4-phenyl-1H-pyrazole.
What is the SMILES notation for 3,5-bis[(3,4-diethyl-1H-pyrrol-2-yl)-phenylmethyl]-4-phenyl-1H-pyrazole?
The canonical SMILES for 3,5-bis[(3,4-diethyl-1H-pyrrol-2-yl)-phenylmethyl]-4-phenyl-1H-pyrazole is CCc1c[nH]c(C(c2ccccc2)c2n[nH]c(C(c3ccccc3)c3[nH]cc(CC)c3CC)c2-c2ccccc2)c1CC.
What is the InChIKey of 3,5-bis[(3,4-diethyl-1H-pyrrol-2-yl)-phenylmethyl]-4-phenyl-1H-pyrazole?
The InChIKey is HKZQRNRYCYOJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42N4/c1-5-26-24-40-36(31(26)7-3)33(28-18-12-9-13-19-28)38-35(30-22-16-11-17-23-30)39(43-42-38)34(29-20-14-10-15-21-29)37-32(8-4)27(6-2)25-41-37/h9-25,33-34,40-41H,5-8H2,1-4H3,(H,42,43).
What are the key properties of 3,5-bis[(3,4-diethyl-1H-pyrrol-2-yl)-phenylmethyl]-4-phenyl-1H-pyrazole?
3,5-bis[(3,4-diethyl-1H-pyrrol-2-yl)-phenylmethyl]-4-phenyl-1H-pyrazole has a molecular weight of 566.79 g/mol, XLogP of 9.34, 11 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]-4-phenyl-1H-pyrazole is sourced from PubChem (CID 134944053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).