[(2S)-1-(6-methylpyridazin-3-yl)pyrrolidin-2-yl]methyl 1-tert-butylpyrazole-4-carboxylate

C18H25N5O2 — CID 97071152

IUPAC[(2S)-1-(6-methylpyridazin-3-yl)pyrrolidin-2-yl]methyl 1-tert-butylpyrazole-4-carboxylate
SMILESCc1ccc(N2CCC[C@H]2COC(=O)c2cnn(C(C)(C)C)c2)nn1
InChIInChI=1S/C18H25N5O2/c1-13-7-8-16(21-20-13)22-9-5-6-15(22)12-25-17(24)14-10-19-23(11-14)18(2,3)4/h7-8,10-11,15H,5-6,9,12H2,1-4H3/t15-/m0/s1
InChIKeyNMKPDVHTACBFBH-HNNXBMFYSA-N
MW343.43 g/mol
LogP2.56
Rot. Bonds4

About [(2S)-1-(6-methylpyridazin-3-yl)pyrrolidin-2-yl]methyl 1-tert-butylpyrazole-4-carboxylate

[(2S)-1-(6-methylpyridazin-3-yl)pyrrolidin-2-yl]methyl 1-tert-butylpyrazole-4-carboxylate (PubChem CID 97071152) has the molecular formula C18H25N5O2 and a molecular weight of 343.43 g/mol. Its IUPAC name is [(2S)-1-(6-methylpyridazin-3-yl)pyrrolidin-2-yl]methyl 1-tert-butylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(6-methylpyridazin-3-yl)pyrrolidin-2-yl]methyl 1-tert-butylpyrazole-4-carboxylate
PubChem CID97071152
Molecular FormulaC18H25N5O2
Molecular Weight343.43 g/mol
Exact Mass343.20
IUPAC Name[(2S)-1-(6-methylpyridazin-3-yl)pyrrolidin-2-yl]methyl 1-tert-butylpyrazole-4-carboxylate
SMILESCc1ccc(N2CCC[C@H]2COC(=O)c2cnn(C(C)(C)C)c2)nn1
InChIInChI=1S/C18H25N5O2/c1-13-7-8-16(21-20-13)22-9-5-6-15(22)12-25-17(24)14-10-19-23(11-14)18(2,3)4/h7-8,10-11,15H,5-6,9,12H2,1-4H3/t15-/m0/s1
InChIKeyNMKPDVHTACBFBH-HNNXBMFYSA-N
XLogP2.56
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(6-methylpyridazin-3-yl)pyrrolidin-2-yl]methyl 1-tert-butylpyrazole-4-carboxylate?
The IUPAC name of [(2S)-1-(6-methylpyridazin-3-yl)pyrrolidin-2-yl]methyl 1-tert-butylpyrazole-4-carboxylate (CID 97071152) is [(2S)-1-(6-methylpyridazin-3-yl)pyrrolidin-2-yl]methyl 1-tert-butylpyrazole-4-carboxylate.
What is the SMILES notation for [(2S)-1-(6-methylpyridazin-3-yl)pyrrolidin-2-yl]methyl 1-tert-butylpyrazole-4-carboxylate?
The canonical SMILES for [(2S)-1-(6-methylpyridazin-3-yl)pyrrolidin-2-yl]methyl 1-tert-butylpyrazole-4-carboxylate is Cc1ccc(N2CCC[C@H]2COC(=O)c2cnn(C(C)(C)C)c2)nn1.
What is the InChIKey of [(2S)-1-(6-methylpyridazin-3-yl)pyrrolidin-2-yl]methyl 1-tert-butylpyrazole-4-carboxylate?
The InChIKey is NMKPDVHTACBFBH-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H25N5O2/c1-13-7-8-16(21-20-13)22-9-5-6-15(22)12-25-17(24)14-10-19-23(11-14)18(2,3)4/h7-8,10-11,15H,5-6,9,12H2,1-4H3/t15-/m0/s1.
What are the key properties of [(2S)-1-(6-methylpyridazin-3-yl)pyrrolidin-2-yl]methyl 1-tert-butylpyrazole-4-carboxylate?
[(2S)-1-(6-methylpyridazin-3-yl)pyrrolidin-2-yl]methyl 1-tert-butylpyrazole-4-carboxylate has a molecular weight of 343.43 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(6-methylpyridazin-3-yl)pyrrolidin-2-yl]methyl 1-tert-butylpyrazole-4-carboxylate is sourced from PubChem (CID 97071152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).