5-(4-methoxyphenyl)-1,2-dimethyl-N-[(3S)-1-(6-oxo-1H-pyridazin-3-yl)pyrrolidin-3-yl]pyrrole-3-carboxamide

C22H25N5O3 — CID 164628607

IUPAC5-(4-methoxyphenyl)-1,2-dimethyl-N-[(3S)-1-(6-oxo-1H-pyridazin-3-yl)pyrrolidin-3-yl]pyrrole-3-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)N[C@H]3CCN(c4ccc(=O)[nH]n4)C3)c(C)n2C)cc1
InChIInChI=1S/C22H25N5O3/c1-14-18(12-19(26(14)2)15-4-6-17(30-3)7-5-15)22(29)23-16-10-11-27(13-16)20-8-9-21(28)25-24-20/h4-9,12,16H,10-11,13H2,1-3H3,(H,23,29)(H,25,28)/t16-/m0/s1
InChIKeyRESZJFQHSNHJOX-INIZCTEOSA-N
MW407.47 g/mol
LogP2.10
Rot. Bonds5

About 5-(4-methoxyphenyl)-1,2-dimethyl-N-[(3S)-1-(6-oxo-1H-pyridazin-3-yl)pyrrolidin-3-yl]pyrrole-3-carboxamide

5-(4-methoxyphenyl)-1,2-dimethyl-N-[(3S)-1-(6-oxo-1H-pyridazin-3-yl)pyrrolidin-3-yl]pyrrole-3-carboxamide (PubChem CID 164628607) has the molecular formula C22H25N5O3 and a molecular weight of 407.47 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-1,2-dimethyl-N-[(3S)-1-(6-oxo-1H-pyridazin-3-yl)pyrrolidin-3-yl]pyrrole-3-carboxamide.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-1,2-dimethyl-N-[(3S)-1-(6-oxo-1H-pyridazin-3-yl)pyrrolidin-3-yl]pyrrole-3-carboxamide
PubChem CID164628607
Molecular FormulaC22H25N5O3
Molecular Weight407.47 g/mol
Exact Mass407.20
IUPAC Name5-(4-methoxyphenyl)-1,2-dimethyl-N-[(3S)-1-(6-oxo-1H-pyridazin-3-yl)pyrrolidin-3-yl]pyrrole-3-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)N[C@H]3CCN(c4ccc(=O)[nH]n4)C3)c(C)n2C)cc1
InChIInChI=1S/C22H25N5O3/c1-14-18(12-19(26(14)2)15-4-6-17(30-3)7-5-15)22(29)23-16-10-11-27(13-16)20-8-9-21(28)25-24-20/h4-9,12,16H,10-11,13H2,1-3H3,(H,23,29)(H,25,28)/t16-/m0/s1
InChIKeyRESZJFQHSNHJOX-INIZCTEOSA-N
XLogP2.10
TPSA92.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-1,2-dimethyl-N-[(3S)-1-(6-oxo-1H-pyridazin-3-yl)pyrrolidin-3-yl]pyrrole-3-carboxamide?
The IUPAC name of 5-(4-methoxyphenyl)-1,2-dimethyl-N-[(3S)-1-(6-oxo-1H-pyridazin-3-yl)pyrrolidin-3-yl]pyrrole-3-carboxamide (CID 164628607) is 5-(4-methoxyphenyl)-1,2-dimethyl-N-[(3S)-1-(6-oxo-1H-pyridazin-3-yl)pyrrolidin-3-yl]pyrrole-3-carboxamide.
What is the SMILES notation for 5-(4-methoxyphenyl)-1,2-dimethyl-N-[(3S)-1-(6-oxo-1H-pyridazin-3-yl)pyrrolidin-3-yl]pyrrole-3-carboxamide?
The canonical SMILES for 5-(4-methoxyphenyl)-1,2-dimethyl-N-[(3S)-1-(6-oxo-1H-pyridazin-3-yl)pyrrolidin-3-yl]pyrrole-3-carboxamide is COc1ccc(-c2cc(C(=O)N[C@H]3CCN(c4ccc(=O)[nH]n4)C3)c(C)n2C)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-1,2-dimethyl-N-[(3S)-1-(6-oxo-1H-pyridazin-3-yl)pyrrolidin-3-yl]pyrrole-3-carboxamide?
The InChIKey is RESZJFQHSNHJOX-INIZCTEOSA-N. The full InChI is InChI=1S/C22H25N5O3/c1-14-18(12-19(26(14)2)15-4-6-17(30-3)7-5-15)22(29)23-16-10-11-27(13-16)20-8-9-21(28)25-24-20/h4-9,12,16H,10-11,13H2,1-3H3,(H,23,29)(H,25,28)/t16-/m0/s1.
What are the key properties of 5-(4-methoxyphenyl)-1,2-dimethyl-N-[(3S)-1-(6-oxo-1H-pyridazin-3-yl)pyrrolidin-3-yl]pyrrole-3-carboxamide?
5-(4-methoxyphenyl)-1,2-dimethyl-N-[(3S)-1-(6-oxo-1H-pyridazin-3-yl)pyrrolidin-3-yl]pyrrole-3-carboxamide has a molecular weight of 407.47 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-1,2-dimethyl-N-[(3S)-1-(6-oxo-1H-pyridazin-3-yl)pyrrolidin-3-yl]pyrrole-3-carboxamide is sourced from PubChem (CID 164628607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).