1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-3-(1-methylpyrazol-4-yl)propan-1-one

C14H22N4O — CID 74237642

IUPAC1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
SMILESCn1cc(CCC(=O)N2[C@H]3CCNC[C@@H]2CC3)cn1
InChIInChI=1S/C14H22N4O/c1-17-10-11(8-16-17)2-5-14(19)18-12-3-4-13(18)9-15-7-6-12/h8,10,12-13,15H,2-7,9H2,1H3/t12-,13+/m1/s1
InChIKeyWBVDINWUUZGKJA-OLZOCXBDSA-N
MW262.36 g/mol
LogP0.71
Rot. Bonds3

About 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-3-(1-methylpyrazol-4-yl)propan-1-one

1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-3-(1-methylpyrazol-4-yl)propan-1-one (PubChem CID 74237642) has the molecular formula C14H22N4O and a molecular weight of 262.36 g/mol. Its IUPAC name is 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-3-(1-methylpyrazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
PubChem CID74237642
Molecular FormulaC14H22N4O
Molecular Weight262.36 g/mol
Exact Mass262.18
IUPAC Name1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
SMILESCn1cc(CCC(=O)N2[C@H]3CCNC[C@@H]2CC3)cn1
InChIInChI=1S/C14H22N4O/c1-17-10-11(8-16-17)2-5-14(19)18-12-3-4-13(18)9-15-7-6-12/h8,10,12-13,15H,2-7,9H2,1H3/t12-,13+/m1/s1
InChIKeyWBVDINWUUZGKJA-OLZOCXBDSA-N
XLogP0.71
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1-methylpyrazol-4-yl)-1-pyrrolidin-3-ylpropan-1-one
CID 103023696
1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-3-(2-methylpyrazol-3-yl)propan-1-one;hydrochloride
CID 154900676
3-(1-methylpyrazol-4-yl)-N-piperidin-3-ylpropanamide;dihydrochloride
CID 119427806
3-(1-methylpyrazol-4-yl)-1-(1-piperidin-4-yltriazol-4-yl)propan-1-one
CID 103023689
3-(1-methylpyrazol-4-yl)-N-propyl-N-pyrrolidin-3-ylpropanamide;dihydrochloride
CID 119532209
1-[4-(dimethylamino)piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
CID 156840377
N-[2-(1-methylpyrazol-4-yl)ethyl]piperidine-4-carboxamide
CID 80682539
1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
CID 124590081
1-[4-(methylamino)piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
CID 175658528
1-methyl-4-(2-pyrrolidin-3-yloxyethyl)pyrazole
CID 103004028
1-(3-amino-4-cyclopropylpyrrolidin-1-yl)-3-(1-methylpyrazol-4-yl)propan-1-one
CID 156603109
1-cycloheptyl-3-(1-methylpyrazol-4-yl)propan-1-one
CID 103007553

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-3-(1-methylpyrazol-4-yl)propan-1-one?
The IUPAC name of 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-3-(1-methylpyrazol-4-yl)propan-1-one (CID 74237642) is 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-3-(1-methylpyrazol-4-yl)propan-1-one.
What is the SMILES notation for 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-3-(1-methylpyrazol-4-yl)propan-1-one?
The canonical SMILES for 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-3-(1-methylpyrazol-4-yl)propan-1-one is Cn1cc(CCC(=O)N2[C@H]3CCNC[C@@H]2CC3)cn1.
What is the InChIKey of 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-3-(1-methylpyrazol-4-yl)propan-1-one?
The InChIKey is WBVDINWUUZGKJA-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H22N4O/c1-17-10-11(8-16-17)2-5-14(19)18-12-3-4-13(18)9-15-7-6-12/h8,10,12-13,15H,2-7,9H2,1H3/t12-,13+/m1/s1.
What are the key properties of 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-3-(1-methylpyrazol-4-yl)propan-1-one?
1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-3-(1-methylpyrazol-4-yl)propan-1-one has a molecular weight of 262.36 g/mol, XLogP of 0.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-3-(1-methylpyrazol-4-yl)propan-1-one is sourced from PubChem (CID 74237642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).