[(2S)-1-(6-methylpyridazin-3-yl)pyrrolidin-2-yl]methyl 2-cyclopropyl-1H-pyrrole-3-carboxylate

C18H22N4O2 — CID 100612242

IUPAC[(2S)-1-(6-methylpyridazin-3-yl)pyrrolidin-2-yl]methyl 2-cyclopropyl-1H-pyrrole-3-carboxylate
SMILESCc1ccc(N2CCC[C@H]2COC(=O)c2cc[nH]c2C2CC2)nn1
InChIInChI=1S/C18H22N4O2/c1-12-4-7-16(21-20-12)22-10-2-3-14(22)11-24-18(23)15-8-9-19-17(15)13-5-6-13/h4,7-9,13-14,19H,2-3,5-6,10-11H2,1H3/t14-/m0/s1
InChIKeyWMUZUHHOFJYCNQ-AWEZNQCLSA-N
MW326.40 g/mol
LogP2.82
Rot. Bonds5

About [(2S)-1-(6-methylpyridazin-3-yl)pyrrolidin-2-yl]methyl 2-cyclopropyl-1H-pyrrole-3-carboxylate

[(2S)-1-(6-methylpyridazin-3-yl)pyrrolidin-2-yl]methyl 2-cyclopropyl-1H-pyrrole-3-carboxylate (PubChem CID 100612242) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is [(2S)-1-(6-methylpyridazin-3-yl)pyrrolidin-2-yl]methyl 2-cyclopropyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(6-methylpyridazin-3-yl)pyrrolidin-2-yl]methyl 2-cyclopropyl-1H-pyrrole-3-carboxylate
PubChem CID100612242
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name[(2S)-1-(6-methylpyridazin-3-yl)pyrrolidin-2-yl]methyl 2-cyclopropyl-1H-pyrrole-3-carboxylate
SMILESCc1ccc(N2CCC[C@H]2COC(=O)c2cc[nH]c2C2CC2)nn1
InChIInChI=1S/C18H22N4O2/c1-12-4-7-16(21-20-12)22-10-2-3-14(22)11-24-18(23)15-8-9-19-17(15)13-5-6-13/h4,7-9,13-14,19H,2-3,5-6,10-11H2,1H3/t14-/m0/s1
InChIKeyWMUZUHHOFJYCNQ-AWEZNQCLSA-N
XLogP2.82
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(6-methylpyridazin-3-yl)pyrrolidin-2-yl]methyl furan-3-carboxylate
CID 97071148
[1-(6-methylpyridazin-3-yl)pyrrolidin-2-yl]methyl 1-methylpyrrole-2-carboxylate
CID 71912057
[1-(6-methylpyridazin-3-yl)pyrrolidin-2-yl]methyl thiophene-3-carboxylate
CID 71912060
[(2S)-1-(6-methylpyridazin-3-yl)pyrrolidin-2-yl]methyl 1-tert-butylpyrazole-4-carboxylate
CID 97071152
2-[1-(6-methylpyridazin-3-yl)piperidin-2-yl]ethanamine
CID 63655181
1-(6-methylpyridazin-3-yl)pyrrolidine-2-carboxylic acid
CID 82236002
3-[2-(bromomethyl)piperidin-1-yl]-6-methylpyridazine
CID 80676121
pent-2-ynyl 2-cyclopropyl-1H-pyrrole-3-carboxylate
CID 166252503
ethyl 6-(2-ethylpiperidin-1-yl)pyridazine-3-carboxylate
CID 121206169
2-[1-(6-methoxycarbonylpyridazin-3-yl)pyrrolidin-2-yl]acetic acid
CID 61371685
(1-carbamoylpyrrolidin-2-yl)methyl 5-acetyl-2,6-dimethylpyridine-3-carboxylate
CID 86801458
2-[[1-(6-methylpyridazin-3-yl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
CID 126925365

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(6-methylpyridazin-3-yl)pyrrolidin-2-yl]methyl 2-cyclopropyl-1H-pyrrole-3-carboxylate?
The IUPAC name of [(2S)-1-(6-methylpyridazin-3-yl)pyrrolidin-2-yl]methyl 2-cyclopropyl-1H-pyrrole-3-carboxylate (CID 100612242) is [(2S)-1-(6-methylpyridazin-3-yl)pyrrolidin-2-yl]methyl 2-cyclopropyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for [(2S)-1-(6-methylpyridazin-3-yl)pyrrolidin-2-yl]methyl 2-cyclopropyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for [(2S)-1-(6-methylpyridazin-3-yl)pyrrolidin-2-yl]methyl 2-cyclopropyl-1H-pyrrole-3-carboxylate is Cc1ccc(N2CCC[C@H]2COC(=O)c2cc[nH]c2C2CC2)nn1.
What is the InChIKey of [(2S)-1-(6-methylpyridazin-3-yl)pyrrolidin-2-yl]methyl 2-cyclopropyl-1H-pyrrole-3-carboxylate?
The InChIKey is WMUZUHHOFJYCNQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-12-4-7-16(21-20-12)22-10-2-3-14(22)11-24-18(23)15-8-9-19-17(15)13-5-6-13/h4,7-9,13-14,19H,2-3,5-6,10-11H2,1H3/t14-/m0/s1.
What are the key properties of [(2S)-1-(6-methylpyridazin-3-yl)pyrrolidin-2-yl]methyl 2-cyclopropyl-1H-pyrrole-3-carboxylate?
[(2S)-1-(6-methylpyridazin-3-yl)pyrrolidin-2-yl]methyl 2-cyclopropyl-1H-pyrrole-3-carboxylate has a molecular weight of 326.40 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(6-methylpyridazin-3-yl)pyrrolidin-2-yl]methyl 2-cyclopropyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 100612242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).