(3S,4R)-1-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol;formic acid

About (3S,4R)-1-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol;formic acid

(3S,4R)-1-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol;formic acid (PubChem CID 154918892) has the molecular formula C22H29N5O3 and a molecular weight of 411.51 g/mol. Its IUPAC name is (3S,4R)-1-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol;formic acid.

Molecular Properties

Compound Name	(3S,4R)-1-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol;formic acid
PubChem CID	154918892
Molecular Formula	C22H29N5O3
Molecular Weight	411.51 g/mol
Exact Mass	411.23
IUPAC Name	(3S,4R)-1-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol;formic acid
SMILES	Cc1cc(C)c(CN2C[C@@H](Cc3cc(C)[nH]n3)[C@H](O)C2)c(-n2cccn2)c1.O=CO
InChI	InChI=1S/C21H27N5O.CH2O2/c1-14-7-15(2)19(20(8-14)26-6-4-5-22-26)12-25-11-17(21(27)13-25)10-18-9-16(3)23-24-18;2-1-3/h4-9,17,21,27H,10-13H2,1-3H3,(H,23,24);1H,(H,2,3)/t17-,21-;/m1./s1
InChIKey	MNGKKLBDRSMPTN-AYCGRUCCSA-N
XLogP	2.26
TPSA	107.27 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	5
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.51
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol;formic acid?

The IUPAC name of (3S,4R)-1-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol;formic acid (CID 154918892) is (3S,4R)-1-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol;formic acid.

What is the SMILES notation for (3S,4R)-1-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol;formic acid?

The canonical SMILES for (3S,4R)-1-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol;formic acid is Cc1cc(C)c(CN2C[C@@H](Cc3cc(C)[nH]n3)[C@H](O)C2)c(-n2cccn2)c1.O=CO.

What is the InChIKey of (3S,4R)-1-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol;formic acid?

The InChIKey is MNGKKLBDRSMPTN-AYCGRUCCSA-N. The full InChI is InChI=1S/C21H27N5O.CH2O2/c1-14-7-15(2)19(20(8-14)26-6-4-5-22-26)12-25-11-17(21(27)13-25)10-18-9-16(3)23-24-18;2-1-3/h4-9,17,21,27H,10-13H2,1-3H3,(H,23,24);1H,(H,2,3)/t17-,21-;/m1./s1.

What are the key properties of (3S,4R)-1-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol;formic acid?

(3S,4R)-1-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol;formic acid has a molecular weight of 411.51 g/mol, XLogP of 2.26, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-1-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol;formic acid is sourced from PubChem (CID 154918892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).