4-[(3aS,6aS)-5-(4-chloro-1-methylpyrazole-3-carbonyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]pyridine-2-carboxylic acid

C18H20ClN5O4 — CID 166616080

IUPAC4-[(3aS,6aS)-5-(4-chloro-1-methylpyrazole-3-carbonyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]pyridine-2-carboxylic acid
SMILESCn1cc(Cl)c(C(=O)N2C[C@@H]3CN(c4ccnc(C(=O)O)c4)C[C@]3(CO)C2)n1
InChIInChI=1S/C18H20ClN5O4/c1-22-7-13(19)15(21-22)16(26)24-6-11-5-23(8-18(11,9-24)10-25)12-2-3-20-14(4-12)17(27)28/h2-4,7,11,25H,5-6,8-10H2,1H3,(H,27,28)/t11-,18+/m0/s1
InChIKeyWTRRGUYYJXGEFM-BBATYDOGSA-N
MW405.84 g/mol
LogP0.74
Rot. Bonds4

About 4-[(3aS,6aS)-5-(4-chloro-1-methylpyrazole-3-carbonyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]pyridine-2-carboxylic acid

4-[(3aS,6aS)-5-(4-chloro-1-methylpyrazole-3-carbonyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]pyridine-2-carboxylic acid (PubChem CID 166616080) has the molecular formula C18H20ClN5O4 and a molecular weight of 405.84 g/mol. Its IUPAC name is 4-[(3aS,6aS)-5-(4-chloro-1-methylpyrazole-3-carbonyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[(3aS,6aS)-5-(4-chloro-1-methylpyrazole-3-carbonyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]pyridine-2-carboxylic acid
PubChem CID166616080
Molecular FormulaC18H20ClN5O4
Molecular Weight405.84 g/mol
Exact Mass405.12
IUPAC Name4-[(3aS,6aS)-5-(4-chloro-1-methylpyrazole-3-carbonyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]pyridine-2-carboxylic acid
SMILESCn1cc(Cl)c(C(=O)N2C[C@@H]3CN(c4ccnc(C(=O)O)c4)C[C@]3(CO)C2)n1
InChIInChI=1S/C18H20ClN5O4/c1-22-7-13(19)15(21-22)16(26)24-6-11-5-23(8-18(11,9-24)10-25)12-2-3-20-14(4-12)17(27)28/h2-4,7,11,25H,5-6,8-10H2,1H3,(H,27,28)/t11-,18+/m0/s1
InChIKeyWTRRGUYYJXGEFM-BBATYDOGSA-N
XLogP0.74
TPSA111.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.84
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,6aS)-5-(4-chloro-1-methylpyrazole-3-carbonyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]pyridine-2-carboxylic acid?
The IUPAC name of 4-[(3aS,6aS)-5-(4-chloro-1-methylpyrazole-3-carbonyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]pyridine-2-carboxylic acid (CID 166616080) is 4-[(3aS,6aS)-5-(4-chloro-1-methylpyrazole-3-carbonyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[(3aS,6aS)-5-(4-chloro-1-methylpyrazole-3-carbonyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 4-[(3aS,6aS)-5-(4-chloro-1-methylpyrazole-3-carbonyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]pyridine-2-carboxylic acid is Cn1cc(Cl)c(C(=O)N2C[C@@H]3CN(c4ccnc(C(=O)O)c4)C[C@]3(CO)C2)n1.
What is the InChIKey of 4-[(3aS,6aS)-5-(4-chloro-1-methylpyrazole-3-carbonyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]pyridine-2-carboxylic acid?
The InChIKey is WTRRGUYYJXGEFM-BBATYDOGSA-N. The full InChI is InChI=1S/C18H20ClN5O4/c1-22-7-13(19)15(21-22)16(26)24-6-11-5-23(8-18(11,9-24)10-25)12-2-3-20-14(4-12)17(27)28/h2-4,7,11,25H,5-6,8-10H2,1H3,(H,27,28)/t11-,18+/m0/s1.
What are the key properties of 4-[(3aS,6aS)-5-(4-chloro-1-methylpyrazole-3-carbonyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]pyridine-2-carboxylic acid?
4-[(3aS,6aS)-5-(4-chloro-1-methylpyrazole-3-carbonyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]pyridine-2-carboxylic acid has a molecular weight of 405.84 g/mol, XLogP of 0.74, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,6aS)-5-(4-chloro-1-methylpyrazole-3-carbonyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 166616080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).