1-[4-(2,5-dimethylpyrrol-1-yl)-3-methyl-1-phenylpyrazol-5-yl]-N-[(5-methylfuran-2-yl)methyl]piperidine-4-carboxamide

C28H33N5O2 — CID 22581096

IUPAC1-[4-(2,5-dimethylpyrrol-1-yl)-3-methyl-1-phenylpyrazol-5-yl]-N-[(5-methylfuran-2-yl)methyl]piperidine-4-carboxamide
SMILESCc1ccc(CNC(=O)C2CCN(c3c(-n4c(C)ccc4C)c(C)nn3-c3ccccc3)CC2)o1
InChIInChI=1S/C28H33N5O2/c1-19-10-11-20(2)32(19)26-22(4)30-33(24-8-6-5-7-9-24)28(26)31-16-14-23(15-17-31)27(34)29-18-25-13-12-21(3)35-25/h5-13,23H,14-18H2,1-4H3,(H,29,34)
InChIKeyDEPVARBKFZQOAA-UHFFFAOYSA-N
MW471.61 g/mol
LogP5.02
Rot. Bonds6

About 1-[4-(2,5-dimethylpyrrol-1-yl)-3-methyl-1-phenylpyrazol-5-yl]-N-[(5-methylfuran-2-yl)methyl]piperidine-4-carboxamide

1-[4-(2,5-dimethylpyrrol-1-yl)-3-methyl-1-phenylpyrazol-5-yl]-N-[(5-methylfuran-2-yl)methyl]piperidine-4-carboxamide (PubChem CID 22581096) has the molecular formula C28H33N5O2 and a molecular weight of 471.61 g/mol. Its IUPAC name is 1-[4-(2,5-dimethylpyrrol-1-yl)-3-methyl-1-phenylpyrazol-5-yl]-N-[(5-methylfuran-2-yl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4-(2,5-dimethylpyrrol-1-yl)-3-methyl-1-phenylpyrazol-5-yl]-N-[(5-methylfuran-2-yl)methyl]piperidine-4-carboxamide
PubChem CID22581096
Molecular FormulaC28H33N5O2
Molecular Weight471.61 g/mol
Exact Mass471.26
IUPAC Name1-[4-(2,5-dimethylpyrrol-1-yl)-3-methyl-1-phenylpyrazol-5-yl]-N-[(5-methylfuran-2-yl)methyl]piperidine-4-carboxamide
SMILESCc1ccc(CNC(=O)C2CCN(c3c(-n4c(C)ccc4C)c(C)nn3-c3ccccc3)CC2)o1
InChIInChI=1S/C28H33N5O2/c1-19-10-11-20(2)32(19)26-22(4)30-33(24-8-6-5-7-9-24)28(26)31-16-14-23(15-17-31)27(34)29-18-25-13-12-21(3)35-25/h5-13,23H,14-18H2,1-4H3,(H,29,34)
InChIKeyDEPVARBKFZQOAA-UHFFFAOYSA-N
XLogP5.02
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.61
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[6-(3,5-dimethyl-1H-pyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]-2-(4-methylpiperazin-1-yl)acetamide
CID 24768404
N-[6-(3,5-dimethyl-1H-pyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]-2-(4-ethylpiperazin-1-yl)acetamide
CID 24768414
N-[6-(3,5-dimethyl-1H-pyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide
CID 24768415
N-[6-(3,5-dimethyl-1H-pyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]-2-{4-[(dimethylamino)methyl]piperidin-1-yl}acetamide
CID 24768418
N-[6-(3,5-dimethyl-1H-pyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]-2-(4-acetylpiperazin-1-yl)acetamide
CID 24768419
N-[6-(3,5-dimethyl-1H-pyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]-2-(morpholin-4-yl)acetamide
CID 24768420
N-[6-(3,5-dimethyl-1H-pyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]-2-(4-methoxypiperidin-1-yl)acetamide
CID 24768422
N-[6-(3,5-dimethyl-1H-pyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]-2-(1-methylpiperidin-4-yl)acetamide
CID 24768423
N-[6-(3,5-dimethyl-1H-pyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]-2-(pyrrolidin-1-yl)acetamide
CID 24768424
N-[6-(3,5-dimethyl-1H-pyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]acetamide
CID 24768425
N-[6-(3,5-dimethyl-1H-pyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]acetamide
CID 24768426
N-[6-(3,5-dimethyl-1H-pyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]-2-[(3S)-3-(propan-2-yloxy)pyrrolidin-1-yl]acetamide
CID 24768427

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,5-dimethylpyrrol-1-yl)-3-methyl-1-phenylpyrazol-5-yl]-N-[(5-methylfuran-2-yl)methyl]piperidine-4-carboxamide?
The IUPAC name of 1-[4-(2,5-dimethylpyrrol-1-yl)-3-methyl-1-phenylpyrazol-5-yl]-N-[(5-methylfuran-2-yl)methyl]piperidine-4-carboxamide (CID 22581096) is 1-[4-(2,5-dimethylpyrrol-1-yl)-3-methyl-1-phenylpyrazol-5-yl]-N-[(5-methylfuran-2-yl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[4-(2,5-dimethylpyrrol-1-yl)-3-methyl-1-phenylpyrazol-5-yl]-N-[(5-methylfuran-2-yl)methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[4-(2,5-dimethylpyrrol-1-yl)-3-methyl-1-phenylpyrazol-5-yl]-N-[(5-methylfuran-2-yl)methyl]piperidine-4-carboxamide is Cc1ccc(CNC(=O)C2CCN(c3c(-n4c(C)ccc4C)c(C)nn3-c3ccccc3)CC2)o1.
What is the InChIKey of 1-[4-(2,5-dimethylpyrrol-1-yl)-3-methyl-1-phenylpyrazol-5-yl]-N-[(5-methylfuran-2-yl)methyl]piperidine-4-carboxamide?
The InChIKey is DEPVARBKFZQOAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O2/c1-19-10-11-20(2)32(19)26-22(4)30-33(24-8-6-5-7-9-24)28(26)31-16-14-23(15-17-31)27(34)29-18-25-13-12-21(3)35-25/h5-13,23H,14-18H2,1-4H3,(H,29,34).
What are the key properties of 1-[4-(2,5-dimethylpyrrol-1-yl)-3-methyl-1-phenylpyrazol-5-yl]-N-[(5-methylfuran-2-yl)methyl]piperidine-4-carboxamide?
1-[4-(2,5-dimethylpyrrol-1-yl)-3-methyl-1-phenylpyrazol-5-yl]-N-[(5-methylfuran-2-yl)methyl]piperidine-4-carboxamide has a molecular weight of 471.61 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,5-dimethylpyrrol-1-yl)-3-methyl-1-phenylpyrazol-5-yl]-N-[(5-methylfuran-2-yl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 22581096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).